1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C76H74F2N10O9 — CID 158669549

IUPAC1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)c1F.COc1cccc2c1c(C(=O)N1CCC3(CC1)Oc1ccccc1-c1c3cnn1C)cn2C.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCN(C(=O)c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C26H26N4O3.C25H26FN3O3.C25H22FN3O3/c1-28-16-18(23-20(28)8-6-10-22(23)32-3)25(31)30-13-11-26(12-14-30)19-15-27-29(2)24(19)17-7-4-5-9-21(17)33-26;1-24(2,31)17-6-4-16(5-7-17)23(30)29-12-10-25(11-13-29)20-15-28(3)27-22(20)19-14-18(26)8-9-21(19)32-25;1-2-31-21-9-5-6-18(23(21)26)24(30)28-14-12-25(13-15-28)22-11-10-17(16-27)29(22)19-7-3-4-8-20(19)32-25/h4-10,15-16H,11-14H2,1-3H3;4-9,14-15,31H,10-13H2,1-3H3;3-11H,2,12-15H2,1H3
InChIKeyIDTXLCJRFFOIPW-UHFFFAOYSA-N
MW1309.48 g/mol
LogP12.50
Rot. Bonds7

About 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 158669549) has the molecular formula C76H74F2N10O9 and a molecular weight of 1309.48 g/mol. Its IUPAC name is 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID158669549
Molecular FormulaC76H74F2N10O9
Molecular Weight1309.48 g/mol
Exact Mass1308.56
IUPAC Name1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)c1F.COc1cccc2c1c(C(=O)N1CCC3(CC1)Oc1ccccc1-c1c3cnn1C)cn2C.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCN(C(=O)c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C26H26N4O3.C25H26FN3O3.C25H22FN3O3/c1-28-16-18(23-20(28)8-6-10-22(23)32-3)25(31)30-13-11-26(12-14-30)19-15-27-29(2)24(19)17-7-4-5-9-21(17)33-26;1-24(2,31)17-6-4-16(5-7-17)23(30)29-12-10-25(11-13-29)20-15-28(3)27-22(20)19-14-18(26)8-9-21(19)32-25;1-2-31-21-9-5-6-18(23(21)26)24(30)28-14-12-25(13-15-28)22-11-10-17(16-27)29(22)19-7-3-4-8-20(19)32-25/h4-10,15-16H,11-14H2,1-3H3;4-9,14-15,31H,10-13H2,1-3H3;3-11H,2,12-15H2,1H3
InChIKeyIDTXLCJRFFOIPW-UHFFFAOYSA-N
XLogP12.50
TPSA196.60 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.48
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone with MolForge

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Related Compounds

(4-Tert-butyl-3-methoxyphenyl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-[3-methoxy-4-(2-methylpropoxy)cyclohexanecarbonyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]methanone
CID 157067022
[4-(Difluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methoxy-4-propoxyphenyl)methanone;[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 157539443
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-hydroxyethoxy)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(3'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(5-propan-2-yloxyquinolin-8-yl)methanone;molecular hydrogen
CID 157789270
(4R)-4-[(1R)-1-[7-(1,5-dimethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(1-propan-2-ylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(1-propan-2-ylpyrazol-4-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1-propylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 158069813
1-[4-(2-Aminopropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(1-ethylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-quinolin-4-ylmethanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethoxy)phenyl]methanone;molecular hydrogen
CID 158667256
(7-Fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone;(2-hydroxy-3-propan-2-ylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(3-hydroxypropoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[1-(2-methoxyethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-[3-methoxy-4-(2-methoxyethoxy)phenyl]methanone;molecular hydrogen
CID 159441034
(4-tert-butyl-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[2-methoxy-4-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
CID 159692520
[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;1-[2-(difluoromethoxy)-3-fluorobenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4,5-difluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone
CID 159740565
2-Tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 159749620
(4R)-4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(1-propan-2-ylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(1-propan-2-ylpyrazol-4-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1-propylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(1-propylpyrazol-4-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
CID 160236526
[4-[cyclopropyl(hydroxy)methyl]phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;1H-indol-7-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-methoxypropan-2-yl)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-propoxy-3-(trifluoromethyl)phenyl]methanone;molecular hydrogen
CID 160370617
(4-Cyclopentyloxy-3-methoxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[2-(difluoromethoxy)phenyl]-(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(difluoromethoxy)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 160371704

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 158669549) is 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is CCOc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)c1F.COc1cccc2c1c(C(=O)N1CCC3(CC1)Oc1ccccc1-c1c3cnn1C)cn2C.Cn1cc2c(n1)-c1cc(F)ccc1OC21CCN(C(=O)c2ccc(C(C)(C)O)cc2)CC1.
What is the InChIKey of 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is IDTXLCJRFFOIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C25H26FN3O3.C25H22FN3O3/c1-28-16-18(23-20(28)8-6-10-22(23)32-3)25(31)30-13-11-26(12-14-30)19-15-27-29(2)24(19)17-7-4-5-9-21(17)33-26;1-24(2,31)17-6-4-16(5-7-17)23(30)29-12-10-25(11-13-29)20-15-28(3)27-22(20)19-14-18(26)8-9-21(19)32-25;1-2-31-21-9-5-6-18(23(21)26)24(30)28-14-12-25(13-15-28)22-11-10-17(16-27)29(22)19-7-3-4-8-20(19)32-25/h4-10,15-16H,11-14H2,1-3H3;4-9,14-15,31H,10-13H2,1-3H3;3-11H,2,12-15H2,1H3.
What are the key properties of 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 1309.48 g/mol, XLogP of 12.50, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(8-fluoro-2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(2-hydroxypropan-2-yl)phenyl]methanone;(4-methoxy-1-methylindol-3-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 158669549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).