(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

C23H28N4O4 — CID 170037836

IUPAC(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3C)cn2N2CCCC[C@@H]12
InChIInChI=1S/C23H28N4O4/c1-4-25-18-7-5-6-10-26(18)27-13-17(20(28)21(29)19(27)23(25)31)22(30)24-12-16-9-8-14(2)11-15(16)3/h8-9,11,13,18,29H,4-7,10,12H2,1-3H3,(H,24,30)/t18-/m0/s1
InChIKeyFMABBAMJGVZBDX-SFHVURJKSA-N
MW424.50 g/mol
LogP2.02
Rot. Bonds4

About (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (PubChem CID 170037836) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
PubChem CID170037836
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3C)cn2N2CCCC[C@@H]12
InChIInChI=1S/C23H28N4O4/c1-4-25-18-7-5-6-10-26(18)27-13-17(20(28)21(29)19(27)23(25)31)22(30)24-12-16-9-8-14(2)11-15(16)3/h8-9,11,13,18,29H,4-7,10,12H2,1-3H3,(H,24,30)/t18-/m0/s1
InChIKeyFMABBAMJGVZBDX-SFHVURJKSA-N
XLogP2.02
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037751
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide
CID 170037645
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
(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422218
(3R,6S)-7-ethyl-10-hydroxy-N,3-dimethyl-N-[(2-methyl-4-phosphanylphenyl)methyl]-8,11-dioxo-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 170038393
(5S,7S)-8-ethyl-N-[(2-fluoro-6-methyl-3-pyridinyl)methyl]-11-methoxy-5-methyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170038537
(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
CID 158911665
(5R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162139549
(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide
CID 161499583
(10R,13R)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methyl-5,8-dioxo-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 164590685
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (CID 170037836) is (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3C)cn2N2CCCC[C@@H]12.
What is the InChIKey of (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is FMABBAMJGVZBDX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-25-18-7-5-6-10-26(18)27-13-17(20(28)21(29)19(27)23(25)31)22(30)24-12-16-9-8-14(2)11-15(16)3/h8-9,11,13,18,29H,4-7,10,12H2,1-3H3,(H,24,30)/t18-/m0/s1.
What are the key properties of (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 170037836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).