(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

C22H23ClFN5OS — CID 163298786

IUPAC(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)N[C@@H](C)CF)C3
InChIInChI=1S/C22H23ClFN5OS/c1-11(9-24)26-21(30)13-7-15-17(8-13)31-22-19(15)20(14-5-3-4-6-16(14)23)25-10-18-28-27-12(2)29(18)22/h3-6,11,13,20,25H,7-10H2,1-2H3,(H,26,30)/t11-,13-,20-/m0/s1
InChIKeyZSOIJJJCSUVXPV-LOOLNKMNSA-N
MW459.98 g/mol
LogP3.67
Rot. Bonds4

About (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide

(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (PubChem CID 163298786) has the molecular formula C22H23ClFN5OS and a molecular weight of 459.98 g/mol. Its IUPAC name is (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.

Molecular Properties

Compound Name(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
PubChem CID163298786
Molecular FormulaC22H23ClFN5OS
Molecular Weight459.98 g/mol
Exact Mass459.13
IUPAC Name(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)N[C@@H](C)CF)C3
InChIInChI=1S/C22H23ClFN5OS/c1-11(9-24)26-21(30)13-7-15-17(8-13)31-22-19(15)20(14-5-3-4-6-16(14)23)25-10-18-28-27-12(2)29(18)22/h3-6,11,13,20,25H,7-10H2,1-2H3,(H,26,30)/t11-,13-,20-/m0/s1
InChIKeyZSOIJJJCSUVXPV-LOOLNKMNSA-N
XLogP3.67
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide with MolForge

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Related Compounds

(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
CID 163298890
(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298941
(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 164607717
(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298798
[3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 163298854
[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 164607722
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
9-(2-fluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylic acid
CID 163298807
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 18917646
(13S)-9-(2-chlorophenyl)-3-methyl-N-propylspiro[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-carboxamide
CID 168814184
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
methyl 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-carboxylate
CID 168814204

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The IUPAC name of (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide (CID 163298786) is (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide.
What is the SMILES notation for (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The canonical SMILES for (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is Cc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@H](C(=O)N[C@@H](C)CF)C3.
What is the InChIKey of (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
The InChIKey is ZSOIJJJCSUVXPV-LOOLNKMNSA-N. The full InChI is InChI=1S/C22H23ClFN5OS/c1-11(9-24)26-21(30)13-7-15-17(8-13)31-22-19(15)20(14-5-3-4-6-16(14)23)25-10-18-28-27-12(2)29(18)22/h3-6,11,13,20,25H,7-10H2,1-2H3,(H,26,30)/t11-,13-,20-/m0/s1.
What are the key properties of (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide?
(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide is sourced from PubChem (CID 163298786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).