(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide

C21H19F2N3O4S — CID 155306477

IUPAC(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)SC[C@@H]2CC[C@@H]21
InChIInChI=1S/C21H19F2N3O4S/c22-12-3-1-10(14(23)5-12)6-24-20(29)13-7-25-8-16-26(15-4-2-11(15)9-31-16)21(30)17(25)19(28)18(13)27/h1,3,5,7,11,15-16,28H,2,4,6,8-9H2,(H,24,29)/t11-,15-,16?/m0/s1
InChIKeyCEQNFNSHDGMJFA-QUJPKXGGSA-N
MW447.46 g/mol
LogP2.07
Rot. Bonds3

About (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide

(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide (PubChem CID 155306477) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide.

Molecular Properties

Compound Name(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide
PubChem CID155306477
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)SC[C@@H]2CC[C@@H]21
InChIInChI=1S/C21H19F2N3O4S/c22-12-3-1-10(14(23)5-12)6-24-20(29)13-7-25-8-16-26(15-4-2-11(15)9-31-16)21(30)17(25)19(28)18(13)27/h1,3,5,7,11,15-16,28H,2,4,6,8-9H2,(H,24,29)/t11-,15-,16?/m0/s1
InChIKeyCEQNFNSHDGMJFA-QUJPKXGGSA-N
XLogP2.07
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-thia-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 155306473
(7R)-N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 155306478
(2S,10S)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-9-(2-methylpropyl)-15,18-dioxo-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 134378972
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 155231314
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(1S,13S,14R,15S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14,15-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130206899
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
(3R,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138204
(3R,5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-5,6-diphenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713683
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406

Frequently Asked Questions

What is the IUPAC name of (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide?
The IUPAC name of (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide (CID 155306477) is (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide.
What is the SMILES notation for (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide?
The canonical SMILES for (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)SC[C@@H]2CC[C@@H]21.
What is the InChIKey of (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide?
The InChIKey is CEQNFNSHDGMJFA-QUJPKXGGSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c22-12-3-1-10(14(23)5-12)6-24-20(29)13-7-25-8-16-26(15-4-2-11(15)9-31-16)21(30)17(25)19(28)18(13)27/h1,3,5,7,11,15-16,28H,2,4,6,8-9H2,(H,24,29)/t11-,15-,16?/m0/s1.
What are the key properties of (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide?
(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 155306477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).