(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C25H30F2N4O4 — CID 129138154

IUPAC(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)CCN(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](C)CCN[C@@H]1C2
InChIInChI=1S/C25H30F2N4O4/c1-14(2)7-9-29(11-16-4-5-17(26)10-19(16)27)24(34)18-12-30-13-20-28-8-6-15(3)31(20)25(35)21(30)23(33)22(18)32/h4-5,10,12,14-15,20,28,33H,6-9,11,13H2,1-3H3/t15-,20-/m0/s1
InChIKeyFPSUJCCEELTOMW-YWZLYKJASA-N
MW488.54 g/mol
LogP2.68
Rot. Bonds6

About (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 129138154) has the molecular formula C25H30F2N4O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID129138154
Molecular FormulaC25H30F2N4O4
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Name(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)CCN(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](C)CCN[C@@H]1C2
InChIInChI=1S/C25H30F2N4O4/c1-14(2)7-9-29(11-16-4-5-17(26)10-19(16)27)24(34)18-12-30-13-20-28-8-6-15(3)31(20)25(35)21(30)23(33)22(18)32/h4-5,10,12,14-15,20,28,33H,6-9,11,13H2,1-3H3/t15-,20-/m0/s1
InChIKeyFPSUJCCEELTOMW-YWZLYKJASA-N
XLogP2.68
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide with MolForge

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Related Compounds

(7S)-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594316
(3R,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 129138204
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 76735758
(1R,11S,16S)-5-[3-(2,4-difluorophenyl)propanoyl]-7-hydroxy-3,10,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-6,9-dione
CID 161009231
(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 130237696
(3S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-(2-methylpropyl)-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713675
(2S,10S)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-9-(2-methylpropyl)-15,18-dioxo-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 134378972
(2S,7R,10R)-N-[(2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,8,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
CID 155231314
(12S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-11,12-dimethyl-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 158029932
(7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-3,7-dimethyl-4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 143321396

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 129138154) is (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC(C)CCN(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@@H](C)CCN[C@@H]1C2.
What is the InChIKey of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is FPSUJCCEELTOMW-YWZLYKJASA-N. The full InChI is InChI=1S/C25H30F2N4O4/c1-14(2)7-9-29(11-16-4-5-17(26)10-19(16)27)24(34)18-12-30-13-20-28-8-6-15(3)31(20)25(35)21(30)23(33)22(18)32/h4-5,10,12,14-15,20,28,33H,6-9,11,13H2,1-3H3/t15-,20-/m0/s1.
What are the key properties of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-N-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 129138154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).