(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C28H26F3N3O4 — CID 155145958

IUPAC(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCCC[C@@]2(CF)C1
InChIInChI=1S/C28H26F3N3O4/c29-16-28-10-4-5-11-33(17-28)27(37)23-25(38-15-18-6-2-1-3-7-18)24(35)21(14-34(23)28)26(36)32-13-19-8-9-20(30)12-22(19)31/h1-3,6-9,12,14H,4-5,10-11,13,15-17H2,(H,32,36)/t28-/m1/s1
InChIKeyZDNNPQUIYSQXKH-MUUNZHRXSA-N
MW525.53 g/mol
LogP3.94
Rot. Bonds7

About (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 155145958) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID155145958
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCCC[C@@]2(CF)C1
InChIInChI=1S/C28H26F3N3O4/c29-16-28-10-4-5-11-33(17-28)27(37)23-25(38-15-18-6-2-1-3-7-18)24(35)21(14-34(23)28)26(36)32-13-19-8-9-20(30)12-22(19)31/h1-3,6-9,12,14H,4-5,10-11,13,15-17H2,(H,32,36)/t28-/m1/s1
InChIKeyZDNNPQUIYSQXKH-MUUNZHRXSA-N
XLogP3.94
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-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

6-hydroxy-1-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;1-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 159784918
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
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]-5,8-dioxo-6-phenylmethoxy-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 163897679
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
N-[(2,4-difluorophenyl)methyl]-2-(3-methoxypropyl)-1,8-dioxo-9-phenylmethoxyspiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-7-carboxamide;ethane
CID 145096133
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66594359
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 155145958) is (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCCC[C@@]2(CF)C1.
What is the InChIKey of (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is ZDNNPQUIYSQXKH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c29-16-28-10-4-5-11-33(17-28)27(37)23-25(38-15-18-6-2-1-3-7-18)24(35)21(14-34(23)28)26(36)32-13-19-8-9-20(30)12-22(19)31/h1-3,6-9,12,14H,4-5,10-11,13,15-17H2,(H,32,36)/t28-/m1/s1.
What are the key properties of (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,4-difluorophenyl)methyl]-1-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 155145958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).