N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C21H19ClFN3O5 — CID 140649074

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2
InChIInChI=1S/C21H19ClFN3O5/c22-15-5-11(23)2-1-10(15)7-24-20(29)14-8-25-9-16-26(12-3-4-13(6-12)31-16)21(30)17(25)19(28)18(14)27/h1-2,5,8,12-13,16,28H,3-4,6-7,9H2,(H,24,29)
InChIKeyYUNGXGBKHSVTMA-UHFFFAOYSA-N
MW447.85 g/mol
LogP2.01
Rot. Bonds3

About N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 140649074) has the molecular formula C21H19ClFN3O5 and a molecular weight of 447.85 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
PubChem CID140649074
Molecular FormulaC21H19ClFN3O5
Molecular Weight447.85 g/mol
Exact Mass447.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2
InChIInChI=1S/C21H19ClFN3O5/c22-15-5-11(23)2-1-10(15)7-24-20(29)14-8-25-9-16-26(12-3-4-13(6-12)31-16)21(30)17(25)19(28)18(14)27/h1-2,5,8,12-13,16,28H,3-4,6-7,9H2,(H,24,29)
InChIKeyYUNGXGBKHSVTMA-UHFFFAOYSA-N
XLogP2.01
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

(11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 146337344
N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649065
N-[1-(2,4-difluorophenyl)cyclopropyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649089
(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
(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
N-[1-(2,4-difluorophenyl)cyclobutyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649087
(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328065
(1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 121408640
(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
5-hydroxy-3,6-dioxo-N-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 146357735
(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
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 140649074) is N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is O=C(NCc1ccc(F)cc1Cl)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The InChIKey is YUNGXGBKHSVTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O5/c22-15-5-11(23)2-1-10(15)7-24-20(29)14-8-25-9-16-26(12-3-4-13(6-12)31-16)21(30)17(25)19(28)18(14)27/h1-2,5,8,12-13,16,28H,3-4,6-7,9H2,(H,24,29).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 447.85 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 140649074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).