2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide

C23H18ClF2N3O4 — CID 155699899

IUPAC2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CCc2cc(Cl)ccc21
InChIInChI=1S/C23H18ClF2N3O4/c1-28-18-5-3-14(24)8-12(18)6-7-29-11-16(20(30)21(31)19(29)23(28)33)22(32)27-10-13-2-4-15(25)9-17(13)26/h2-5,8-9,11,31H,6-7,10H2,1H3,(H,27,32)
InChIKeyYAMGDSSPUVIAQQ-UHFFFAOYSA-N
MW473.86 g/mol
LogP3.25
Rot. Bonds3

About 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide

2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide (PubChem CID 155699899) has the molecular formula C23H18ClF2N3O4 and a molecular weight of 473.86 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide
PubChem CID155699899
Molecular FormulaC23H18ClF2N3O4
Molecular Weight473.86 g/mol
Exact Mass473.10
IUPAC Name2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CCc2cc(Cl)ccc21
InChIInChI=1S/C23H18ClF2N3O4/c1-28-18-5-3-14(24)8-12(18)6-7-29-11-16(20(30)21(31)19(29)23(28)33)22(32)27-10-13-2-4-15(25)9-17(13)26/h2-5,8-9,11,31H,6-7,10H2,1H3,(H,27,32)
InChIKeyYAMGDSSPUVIAQQ-UHFFFAOYSA-N
XLogP3.25
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.86
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-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

(3S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-4-methyl-7-methylidene-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 163981218
(1R)-5-chloro-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11,14-dioxo-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide;(1S)-5-chloro-N-[(2,4-difluorophenyl)methyl]-13-hydroxy-11,14-dioxo-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide
CID 160527999
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
(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,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
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 155273838
(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333856
(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
(10S,12R)-N-[(2,4-difluorophenyl)methyl]-12-ethyl-4-hydroxy-2,5,11-trioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306414
(10S,12S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5,11-trioxo-12-propan-2-yl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306402
(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide
CID 155273828

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide?
The IUPAC name of 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide (CID 155699899) is 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide?
The canonical SMILES for 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide is CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CCc2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide?
The InChIKey is YAMGDSSPUVIAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4/c1-28-18-5-3-14(24)8-12(18)6-7-29-11-16(20(30)21(31)19(29)23(28)33)22(32)27-10-13-2-4-15(25)9-17(13)26/h2-5,8-9,11,31H,6-7,10H2,1H3,(H,27,32).
What are the key properties of 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide?
2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide has a molecular weight of 473.86 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-5-methyl-6,8-dioxo-12,13-dihydropyrido[2,1-c][1,4]benzodiazocine-9-carboxamide is sourced from PubChem (CID 155699899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).