1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C97H91Cl3FN11O12S — CID 162239394

About 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 162239394) has the molecular formula C97H91Cl3FN11O12S and a molecular weight of 1760.28 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 162239394
• Molecular Formula: C97H91Cl3FN11O12S
• Molecular Weight: 1760.28 g/mol
• Exact Mass: 1757.56
• IUPAC Name: 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC(C)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1C.CS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(Cl)c1.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(F)cc2Cl)CC1.[H][H]
• InChI: InChI=1S/C27H27N3O3.C24H25N3O3.C23H20Cl2N2O4S.C23H17ClFN3O2.H2/c1-26(2,18-31)20-9-7-19(8-10-20)25(32)29-15-13-27(14-16-29)24-12-11-21(17-28)30(24)22-5-3-4-6-23(22)33-27;1-16-8-9-17(14-21(16)29-3)23(28)27-12-10-24(11-13-27)19-15-25-26(2)22(19)18-6-4-5-7-20(18)30-24;1-32(29,30)16-5-6-17(18(25)14-16)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)19-7-4-15(24)13-20(19)31-23;24-18-13-15(25)5-7-17(18)22(29)27-11-9-23(10-12-27)21-8-6-16(14-26)28(21)19-3-1-2-4-20(19)30-23;/h3-12,31H,13-16,18H2,1-2H3;4-9,14-15H,10-13H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-8,13H,9-12H2;1H
• InChIKey: ZWMOSYRQAHTOCG-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 261.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.28
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 162239394) is 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC(C)(CO)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1C.CS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c(Cl)c1.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(F)cc2Cl)CC1.[H][H].

What is the InChIKey of 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is ZWMOSYRQAHTOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3.C24H25N3O3.C23H20Cl2N2O4S.C23H17ClFN3O2.H2/c1-26(2,18-31)20-9-7-19(8-10-20)25(32)29-15-13-27(14-16-29)24-12-11-21(17-28)30(24)22-5-3-4-6-23(22)33-27;1-16-8-9-17(14-21(16)29-3)23(28)27-12-10-24(11-13-27)19-15-25-26(2)22(19)18-6-4-5-7-20(18)30-24;1-32(29,30)16-5-6-17(18(25)14-16)22(28)26-11-8-23(9-12-26)21-3-2-10-27(21)19-7-4-15(24)13-20(19)31-23;24-18-13-15(25)5-7-17(18)22(29)27-11-9-23(10-12-27)21-8-6-16(14-26)28(21)19-3-1-2-4-20(19)30-23;/h3-12,31H,13-16,18H2,1-2H3;4-9,14-15H,10-13H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-8,13H,9-12H2;1H.

What are the key properties of 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1760.28 g/mol, XLogP of 17.69, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-fluorobenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(2-chloro-4-methylsulfonylphenyl)-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;1-[4-(1-hydroxy-2-methylpropan-2-yl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(3-methoxy-4-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 162239394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).