(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

C20H18F3N3O4 — CID 155146101

IUPAC(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
SMILESO=C(NCc1ccc(F)c(F)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCC[C@H]2C1
InChIInChI=1S/C20H18F3N3O4/c21-13-5-4-10(14(22)15(13)23)7-24-19(29)12-9-26-11-3-1-2-6-25(8-11)20(30)16(26)18(28)17(12)27/h4-5,9,11,28H,1-3,6-8H2,(H,24,29)/t11-/m0/s1
InChIKeyJSINQIHLXHPQRU-NSHDSACASA-N
MW421.38 g/mol
LogP2.08
Rot. Bonds3

About (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

(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 (PubChem CID 155146101) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155146101
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name(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
SMILESO=C(NCc1ccc(F)c(F)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCC[C@H]2C1
InChIInChI=1S/C20H18F3N3O4/c21-13-5-4-10(14(22)15(13)23)7-24-19(29)12-9-26-11-3-1-2-6-25(8-11)20(30)16(26)18(28)17(12)27/h4-5,9,11,28H,1-3,6-8H2,(H,24,29)/t11-/m0/s1
InChIKeyJSINQIHLXHPQRU-NSHDSACASA-N
XLogP2.08
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.08
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

N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 161196409
(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
(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-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145760
(10S)-N-[(3-chloro-2-fluorophenyl)methyl]-5,6-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 155145741
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methanol
CID 163235218
11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 155190176
(10S)-N-[(2,4-difluorophenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 155145438
(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
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide;N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158760928
N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide
CID 155699908
(1S,11S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-11-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158865909

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(F)c(F)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is JSINQIHLXHPQRU-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F3N3O4/c21-13-5-4-10(14(22)15(13)23)7-24-19(29)12-9-26-11-3-1-2-6-25(8-11)20(30)16(26)18(28)17(12)27/h4-5,9,11,28H,1-3,6-8H2,(H,24,29)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155146101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).