(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C104H111ClFN11O14S — CID 160656390

IUPAC(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)CO.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(O)C1COC1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(C)(C)C.Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3nn(C)cc34)cc2s1.[H][H].[H][H]
InChIInChI=1S/C27H27FN2O5.C27H31N3O3.C26H27ClN2O4.C24H22N4O2S.2H2/c1-33-22-13-17(4-6-20(22)25(31)18-15-34-16-18)26(32)29-11-8-27(9-12-29)24-3-2-10-30(24)21-7-5-19(28)14-23(21)35-27;1-18-16-19(10-11-22(18)32-26(2,3)4)25(31)30-14-12-27(13-15-30)21-17-28-29(5)24(21)20-8-6-7-9-23(20)33-27;1-17(16-30)20-7-5-18(14-22(20)32-2)25(31)28-12-9-26(10-13-28)24-4-3-11-29(24)21-8-6-19(27)15-23(21)33-26;1-15-25-19-8-7-16(13-21(19)31-15)23(29)28-11-9-24(10-12-28)18-14-27(2)26-22(18)17-5-3-4-6-20(17)30-24;;/h2-7,10,13-14,18,25,31H,8-9,11-12,15-16H2,1H3;6-11,16-17H,12-15H2,1-5H3;3-8,11,14-15,17,30H,9-10,12-13,16H2,1-2H3;3-8,13-14H,9-12H2,1-2H3;2*1H
InChIKeyRLCHKUZMMIQGFF-UHFFFAOYSA-N
MW1825.61 g/mol
LogP18.71
Rot. Bonds11

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 160656390) has the molecular formula C104H111ClFN11O14S and a molecular weight of 1825.61 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

Compound Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
PubChem CID160656390
Molecular FormulaC104H111ClFN11O14S
Molecular Weight1825.61 g/mol
Exact Mass1823.77
IUPAC Name(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)CO.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(O)C1COC1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(C)(C)C.Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3nn(C)cc34)cc2s1.[H][H].[H][H]
InChIInChI=1S/C27H27FN2O5.C27H31N3O3.C26H27ClN2O4.C24H22N4O2S.2H2/c1-33-22-13-17(4-6-20(22)25(31)18-15-34-16-18)26(32)29-11-8-27(9-12-29)24-3-2-10-30(24)21-7-5-19(28)14-23(21)35-27;1-18-16-19(10-11-22(18)32-26(2,3)4)25(31)30-14-12-27(13-15-30)21-17-28-29(5)24(21)20-8-6-7-9-23(20)33-27;1-17(16-30)20-7-5-18(14-22(20)32-2)25(31)28-12-9-26(10-13-28)24-4-3-11-29(24)21-8-6-19(27)15-23(21)33-26;1-15-25-19-8-7-16(13-21(19)31-15)23(29)28-11-9-24(10-12-28)18-14-27(2)26-22(18)17-5-3-4-6-20(17)30-24;;/h2-7,10,13-14,18,25,31H,8-9,11-12,15-16H2,1H3;6-11,16-17H,12-15H2,1-5H3;3-8,11,14-15,17,30H,9-10,12-13,16H2,1-2H3;3-8,13-14H,9-12H2,1-2H3;2*1H
InChIKeyRLCHKUZMMIQGFF-UHFFFAOYSA-N
XLogP18.71
TPSA253.93 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001825.61
LogP ≤ 518.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?
The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 160656390) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.
What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?
The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)CO.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C(O)C1COC1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OC(C)(C)C.Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3nn(C)cc34)cc2s1.[H][H].[H][H].
What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?
The InChIKey is RLCHKUZMMIQGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5.C27H31N3O3.C26H27ClN2O4.C24H22N4O2S.2H2/c1-33-22-13-17(4-6-20(22)25(31)18-15-34-16-18)26(32)29-11-8-27(9-12-29)24-3-2-10-30(24)21-7-5-19(28)14-23(21)35-27;1-18-16-19(10-11-22(18)32-26(2,3)4)25(31)30-14-12-27(13-15-30)21-17-28-29(5)24(21)20-8-6-7-9-23(20)33-27;1-17(16-30)20-7-5-18(14-22(20)32-2)25(31)28-12-9-26(10-13-28)24-4-3-11-29(24)21-8-6-19(27)15-23(21)33-26;1-15-25-19-8-7-16(13-21(19)31-15)23(29)28-11-9-24(10-12-28)18-14-27(2)26-22(18)17-5-3-4-6-20(17)30-24;;/h2-7,10,13-14,18,25,31H,8-9,11-12,15-16H2,1H3;6-11,16-17H,12-15H2,1-5H3;3-8,11,14-15,17,30H,9-10,12-13,16H2,1-2H3;3-8,13-14H,9-12H2,1-2H3;2*1H.
What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1825.61 g/mol, XLogP of 18.71, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(1-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[hydroxy(oxetan-3-yl)methyl]-3-methoxyphenyl]methanone;(2-methyl-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 160656390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).