[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate

C27H26ClF2N5O2S — CID 168948773

About [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate

[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate (PubChem CID 168948773) has the molecular formula C27H26ClF2N5O2S and a molecular weight of 558.05 g/mol. Its IUPAC name is [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate.

Molecular Properties

• Compound Name: [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate
• PubChem CID: 168948773
• Molecular Formula: C27H26ClF2N5O2S
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.15
• IUPAC Name: [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](OC(=O)NC1CCCC(F)(F)C1)C3
• InChI: InChI=1S/C27H26ClF2N5O2S/c1-14-33-34-24-26(9-10-26)32-22(17-6-2-3-7-19(17)28)21-18-11-16(12-20(18)38-23(21)35(14)24)37-25(36)31-15-5-4-8-27(29,30)13-15/h2-3,6-7,15-16H,4-5,8-13H2,1H3,(H,31,36)/t15?,16-/m0/s1
• InChIKey: QMNFZNXJMFUNOB-LYKKTTPLSA-N
• XLogP: 5.90
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate?

The IUPAC name of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate (CID 168948773) is [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate.

What is the SMILES notation for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate?

The canonical SMILES for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](OC(=O)NC1CCCC(F)(F)C1)C3.

What is the InChIKey of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate?

The InChIKey is QMNFZNXJMFUNOB-LYKKTTPLSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2S/c1-14-33-34-24-26(9-10-26)32-22(17-6-2-3-7-19(17)28)21-18-11-16(12-20(18)38-23(21)35(14)24)37-25(36)31-15-5-4-8-27(29,30)13-15/h2-3,6-7,15-16H,4-5,8-13H2,1H3,(H,31,36)/t15?,16-/m0/s1.

What are the key properties of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate?

[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate has a molecular weight of 558.05 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate is sourced from PubChem (CID 168948773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).