(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide

C21H18F3N3O4 — CID 159132815

IUPAC(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCC(F)=C[C@H]3C2)c(F)c1
InChIInChI=1S/C21H18F3N3O4/c1-10-4-15(23)13(16(24)5-10)7-25-20(30)14-9-27-12-6-11(22)2-3-26(8-12)21(31)17(27)19(29)18(14)28/h4-6,9,12,29H,2-3,7-8H2,1H3,(H,25,30)/t12-/m0/s1
InChIKeyVTWSCUWBTPHYHT-LBPRGKRZSA-N
MW433.39 g/mol
LogP2.32
Rot. Bonds3

About (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide

(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide (PubChem CID 159132815) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
PubChem CID159132815
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCC(F)=C[C@H]3C2)c(F)c1
InChIInChI=1S/C21H18F3N3O4/c1-10-4-15(23)13(16(24)5-10)7-25-20(30)14-9-27-12-6-11(22)2-3-26(8-12)21(31)17(27)19(29)18(14)28/h4-6,9,12,29H,2-3,7-8H2,1H3,(H,25,30)/t12-/m0/s1
InChIKeyVTWSCUWBTPHYHT-LBPRGKRZSA-N
XLogP2.32
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 155146051
4-chloro-N-[(2,6-difluoro-4-methylphenyl)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 159991182
(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
(10S)-N-[(2,6-difluoro-4-methylphenyl)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 158293620
(10R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
CID 159078103
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide
CID 162085865
(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-fluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 161435381
(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 161435383
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 165045359
5-chloro-13-hydroxy-11,14-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,17-diazatetracyclo[8.7.1.02,7.012,17]octadeca-2(7),3,5,12,15-pentaene-15-carboxamide
CID 155155234
5-chloro-N-[(2,6-difluoro-4-methylphenyl)methyl]-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 158936992
(1S,12S)-6-hydroxy-12-methoxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146139

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?
The IUPAC name of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide (CID 159132815) is (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide.
What is the SMILES notation for (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?
The canonical SMILES for (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide is Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2CCC(F)=C[C@H]3C2)c(F)c1.
What is the InChIKey of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?
The InChIKey is VTWSCUWBTPHYHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-10-4-15(23)13(16(24)5-10)7-25-20(30)14-9-27-12-6-11(22)2-3-26(8-12)21(31)17(27)19(29)18(14)28/h4-6,9,12,29H,2-3,7-8H2,1H3,(H,25,30)/t12-/m0/s1.
What are the key properties of (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide?
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide is sourced from PubChem (CID 159132815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).