(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

C20H16ClF4N3O4 — CID 155145776

IUPAC(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
SMILESO=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCC(F)(F)[C@H]2C1
InChIInChI=1S/C20H16ClF4N3O4/c21-13-11(22)3-2-9(14(13)23)6-26-18(31)10-7-28-12-8-27(5-1-4-20(12,24)25)19(32)15(28)17(30)16(10)29/h2-3,7,12,30H,1,4-6,8H2,(H,26,31)/t12-/m1/s1
InChIKeyKNXDKSUVZOUFRV-GFCCVEGCSA-N
MW473.81 g/mol
LogP2.84
Rot. Bonds3

About (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

(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 (PubChem CID 155145776) has the molecular formula C20H16ClF4N3O4 and a molecular weight of 473.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155145776
Molecular FormulaC20H16ClF4N3O4
Molecular Weight473.81 g/mol
Exact Mass473.08
IUPAC Name(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
SMILESO=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCC(F)(F)[C@H]2C1
InChIInChI=1S/C20H16ClF4N3O4/c21-13-11(22)3-2-9(14(13)23)6-26-18(31)10-7-28-12-8-27(5-1-4-20(12,24)25)19(32)15(28)17(30)16(10)29/h2-3,7,12,30H,1,4-6,8H2,(H,26,31)/t12-/m1/s1
InChIKeyKNXDKSUVZOUFRV-GFCCVEGCSA-N
XLogP2.84
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.81
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S)-6-hydroxy-5,8-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146101
(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
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
(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
(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
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
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
(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
(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
(4R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-hydroxy-2-[(3R)-5-hydroxypent-1-en-3-yl]-1,8-dioxo-4-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 137448317
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCC(F)(F)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is KNXDKSUVZOUFRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16ClF4N3O4/c21-13-11(22)3-2-9(14(13)23)6-26-18(31)10-7-28-12-8-27(5-1-4-20(12,24)25)19(32)15(28)17(30)16(10)29/h2-3,7,12,30H,1,4-6,8H2,(H,26,31)/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.81 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).