(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide

C23H21F2N3O5 — CID 130392515

IUPAC(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
SMILESC[C@@H]1[C@@H]2C3C[C@@H](O[C@H]4Cn5cc(C(=O)NCc6ccc(F)cc6F)c(=O)c(O)c5C(=O)N34)[C@H]12
InChIInChI=1S/C23H21F2N3O5/c1-9-17-14-5-15(18(9)17)33-16-8-27-7-12(20(29)21(30)19(27)23(32)28(14)16)22(31)26-6-10-2-3-11(24)4-13(10)25/h2-4,7,9,14-18,30H,5-6,8H2,1H3,(H,26,31)/t9-,14?,15-,16+,17-,18+/m1/s1
InChIKeyJSOWYQGDSXXGPR-NOLPPQSOSA-N
MW457.43 g/mol
LogP1.60
Rot. Bonds3

About (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide

(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide (PubChem CID 130392515) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
PubChem CID130392515
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide
SMILESC[C@@H]1[C@@H]2C3C[C@@H](O[C@H]4Cn5cc(C(=O)NCc6ccc(F)cc6F)c(=O)c(O)c5C(=O)N34)[C@H]12
InChIInChI=1S/C23H21F2N3O5/c1-9-17-14-5-15(18(9)17)33-16-8-27-7-12(20(29)21(30)19(27)23(32)28(14)16)22(31)26-6-10-2-3-11(24)4-13(10)25/h2-4,7,9,14-18,30H,5-6,8H2,1H3,(H,26,31)/t9-,14?,15-,16+,17-,18+/m1/s1
InChIKeyJSOWYQGDSXXGPR-NOLPPQSOSA-N
XLogP1.60
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-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

(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
(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
(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
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
(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
(1R,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methylidene-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130392525
(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
(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713656

Frequently Asked Questions

What is the IUPAC name of (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?
The IUPAC name of (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide (CID 130392515) is (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?
The canonical SMILES for (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide is C[C@@H]1[C@@H]2C3C[C@@H](O[C@H]4Cn5cc(C(=O)NCc6ccc(F)cc6F)c(=O)c(O)c5C(=O)N34)[C@H]12.
What is the InChIKey of (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?
The InChIKey is JSOWYQGDSXXGPR-NOLPPQSOSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c1-9-17-14-5-15(18(9)17)33-16-8-27-7-12(20(29)21(30)19(27)23(32)28(14)16)22(31)26-6-10-2-3-11(24)4-13(10)25/h2-4,7,9,14-18,30H,5-6,8H2,1H3,(H,26,31)/t9-,14?,15-,16+,17-,18+/m1/s1.
What are the key properties of (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide?
(11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13R,14R,15R,16S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-15-methyl-3,6-dioxo-12-oxa-2,9-diazapentacyclo[11.3.1.02,11.04,9.014,16]heptadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 130392515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).