1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile

C100H97FN14O13S — CID 159437906

IUPAC1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(C#N)c1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1F.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3ncn(C)c23)CC1
InChIInChI=1S/C26H24FN3O3.C26H26N4O3.C24H23N5O2.C24H24N2O5S/c1-17(2)32-22-9-7-18(15-20(22)27)25(31)29-13-11-26(12-14-29)24-10-8-19(16-28)30(24)21-5-3-4-6-23(21)33-26;1-17(2)32-19-8-9-20(18(14-19)15-27)25(31)30-12-10-26(11-13-30)22-16-28-29(3)24(22)21-6-4-5-7-23(21)33-26;1-27-15-25-19-8-5-7-17(22(19)27)23(30)29-12-10-24(11-13-29)18-14-26-28(2)21(18)16-6-3-4-9-20(16)31-24;1-30-20-10-9-17(16-21(20)32(2,28)29)23(27)25-14-11-24(12-15-25)22-8-5-13-26(22)18-6-3-4-7-19(18)31-24/h3-10,15,17H,11-14H2,1-2H3;4-9,14,16-17H,10-13H2,1-3H3;3-9,14-15H,10-13H2,1-2H3;3-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyLRUQDDYRKQNKOM-UHFFFAOYSA-N
MW1754.03 g/mol
LogP15.98
Rot. Bonds10

About 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile

1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile (PubChem CID 159437906) has the molecular formula C100H97FN14O13S and a molecular weight of 1754.03 g/mol. Its IUPAC name is 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile
PubChem CID159437906
Molecular FormulaC100H97FN14O13S
Molecular Weight1754.03 g/mol
Exact Mass1752.71
IUPAC Name1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(C#N)c1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1F.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3ncn(C)c23)CC1
InChIInChI=1S/C26H24FN3O3.C26H26N4O3.C24H23N5O2.C24H24N2O5S/c1-17(2)32-22-9-7-18(15-20(22)27)25(31)29-13-11-26(12-14-29)24-10-8-19(16-28)30(24)21-5-3-4-6-23(21)33-26;1-17(2)32-19-8-9-20(18(14-19)15-27)25(31)30-12-10-26(11-13-30)22-16-28-29(3)24(22)21-6-4-5-7-23(21)33-26;1-27-15-25-19-8-5-7-17(22(19)27)23(30)29-12-10-24(11-13-29)18-14-26-28(2)21(18)16-6-3-4-9-20(16)31-24;1-30-20-10-9-17(16-21(20)32(2,28)29)23(27)25-14-11-24(12-15-25)22-8-5-13-26(22)18-6-3-4-7-19(18)31-24/h3-10,15,17H,11-14H2,1-2H3;4-9,14,16-17H,10-13H2,1-3H3;3-9,14-15H,10-13H2,1-2H3;3-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyLRUQDDYRKQNKOM-UHFFFAOYSA-N
XLogP15.98
TPSA290.89 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.03
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

3'-Methyl-1-(4-propan-2-ylsulfonylbenzoyl)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)-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;(2-piperidin-1-yl-4-pyridinyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 157973304
(3-Ethoxy-4-methoxyphenyl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;imidazo[1,2-a]pyridin-8-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;methyl 2-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-6-methoxybenzoate;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methylsulfonylphenyl)methanone
CID 157352163
1-(2-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-propan-2-yloxyphenyl)-spiro[imidazo[2,1-c][1,4]benzoxazine-4,4'-piperidine]-1'-ylmethanone;(1-methylindol-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N-[2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)phenyl]methanesulfonamide;molecular hydrogen
CID 158045024

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile?
The IUPAC name of 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile (CID 159437906) is 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile.
What is the SMILES notation for 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile?
The canonical SMILES for 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(C#N)c1.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1F.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3ncn(C)c23)CC1.
What is the InChIKey of 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile?
The InChIKey is LRUQDDYRKQNKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3.C26H26N4O3.C24H23N5O2.C24H24N2O5S/c1-17(2)32-22-9-7-18(15-20(22)27)25(31)29-13-11-26(12-14-29)24-10-8-19(16-28)30(24)21-5-3-4-6-23(21)33-26;1-17(2)32-19-8-9-20(18(14-19)15-27)25(31)30-12-10-26(11-13-30)22-16-28-29(3)24(22)21-6-4-5-7-23(21)33-26;1-27-15-25-19-8-5-7-17(22(19)27)23(30)29-12-10-24(11-13-29)18-14-26-28(2)21(18)16-6-3-4-9-20(16)31-24;1-30-20-10-9-17(16-21(20)32(2,28)29)23(27)25-14-11-24(12-15-25)22-8-5-13-26(22)18-6-3-4-7-19(18)31-24/h3-10,15,17H,11-14H2,1-2H3;4-9,14,16-17H,10-13H2,1-3H3;3-9,14-15H,10-13H2,1-2H3;3-10,13,16H,11-12,14-15H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile?
1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile has a molecular weight of 1754.03 g/mol, XLogP of 15.98, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(3-methylbenzimidazol-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-5-propan-2-yloxybenzonitrile is sourced from PubChem (CID 159437906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).