(1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide

C23H22ClF2N3O5 — CID 122597316

IUPAC(1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide
SMILESC[C@H]1CCO[C@]23CCC[C@H]2n2cc(C(=O)NCc4ccc(F)c(Cl)c4F)c(=O)c(O)c2C(=O)N13
InChIInChI=1S/C23H22ClF2N3O5/c1-11-6-8-34-23-7-2-3-15(23)28-10-13(19(30)20(31)18(28)22(33)29(11)23)21(32)27-9-12-4-5-14(25)16(24)17(12)26/h4-5,10-11,15,31H,2-3,6-9H2,1H3,(H,27,32)/t11-,15+,23+/m0/s1
InChIKeyCMALLVBJWGCACH-HWKBYUMMSA-N
MW493.89 g/mol
LogP3.10
Rot. Bonds3

About (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide

(1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide (PubChem CID 122597316) has the molecular formula C23H22ClF2N3O5 and a molecular weight of 493.89 g/mol. Its IUPAC name is (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide.

Molecular Properties

Compound Name(1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide
PubChem CID122597316
Molecular FormulaC23H22ClF2N3O5
Molecular Weight493.89 g/mol
Exact Mass493.12
IUPAC Name(1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide
SMILESC[C@H]1CCO[C@]23CCC[C@H]2n2cc(C(=O)NCc4ccc(F)c(Cl)c4F)c(=O)c(O)c2C(=O)N13
InChIInChI=1S/C23H22ClF2N3O5/c1-11-6-8-34-23-7-2-3-15(23)28-10-13(19(30)20(31)18(28)22(33)29(11)23)21(32)27-9-12-4-5-14(25)16(24)17(12)26/h4-5,10-11,15,31H,2-3,6-9H2,1H3,(H,27,32)/t11-,15+,23+/m0/s1
InChIKeyCMALLVBJWGCACH-HWKBYUMMSA-N
XLogP3.10
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-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

(1R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-13,13-difluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145776
(1S,10R,13R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-12-oxa-2,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-3,6-diene-4-carboxamide
CID 129065896
(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide
CID 129094872
N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide
CID 138527515
(3S,7S)-3-but-3-enyl-N-[(3-chloro-2,4-difluorophenyl)methyl]-7-ethenyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 155217644
(9R,11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-9-(methoxymethyl)-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 122597309
N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 163726622
(3S,10R,18R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-ethenyl-15-hydroxy-14,17-dioxo-4-oxa-1,11-diazatetracyclo[8.7.1.05,18.011,16]octadeca-12,15-diene-13-carboxamide
CID 138527566
N-[(3-chloro-2,4-difluorophenyl)methyl]-3-ethyl-9-hydroxy-4-[2-(1-methylcyclopropyl)ethyl]-1,8-dioxo-2-propyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 138527567
(1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314930
(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide
CID 155145713
(10R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-fluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155155369

Frequently Asked Questions

What is the IUPAC name of (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide?
The IUPAC name of (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide (CID 122597316) is (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide.
What is the SMILES notation for (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide?
The canonical SMILES for (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide is C[C@H]1CCO[C@]23CCC[C@H]2n2cc(C(=O)NCc4ccc(F)c(Cl)c4F)c(=O)c(O)c2C(=O)N13.
What is the InChIKey of (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide?
The InChIKey is CMALLVBJWGCACH-HWKBYUMMSA-N. The full InChI is InChI=1S/C23H22ClF2N3O5/c1-11-6-8-34-23-7-2-3-15(23)28-10-13(19(30)20(31)18(28)22(33)29(11)23)21(32)27-9-12-4-5-14(25)16(24)17(12)26/h4-5,10-11,15,31H,2-3,6-9H2,1H3,(H,27,32)/t11-,15+,23+/m0/s1.
What are the key properties of (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide?
(1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide has a molecular weight of 493.89 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,14S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-10-hydroxy-14-methyl-9,12-dioxo-17-oxa-6,13-diazatetracyclo[11.4.0.01,5.06,11]heptadeca-7,10-diene-8-carboxamide is sourced from PubChem (CID 122597316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).