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

C23H27FN4O4 — CID 129138135

IUPAC(3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)N1CC[C@H](C)N2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccccc4F)cn3C[C@@H]12
InChIInChI=1S/C23H27FN4O4/c1-13(2)27-9-8-14(3)28-18(27)12-26-11-16(20(29)21(30)19(26)23(28)32)22(31)25-10-15-6-4-5-7-17(15)24/h4-7,11,13-14,18,30H,8-10,12H2,1-3H3,(H,25,31)/t14-,18-/m0/s1
InChIKeyOJBWJLSYBBRBEQ-KSSFIOAISA-N
MW442.49 g/mol
LogP1.91
Rot. Bonds4

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

(3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 129138135) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID129138135
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name(3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESCC(C)N1CC[C@H](C)N2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccccc4F)cn3C[C@@H]12
InChIInChI=1S/C23H27FN4O4/c1-13(2)27-9-8-14(3)28-18(27)12-26-11-16(20(29)21(30)19(26)23(28)32)22(31)25-10-15-6-4-5-7-17(15)24/h4-7,11,13-14,18,30H,8-10,12H2,1-3H3,(H,25,31)/t14-,18-/m0/s1
InChIKeyOJBWJLSYBBRBEQ-KSSFIOAISA-N
XLogP1.91
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(7R)-N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 155306478
(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
(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
(3S,7S)-4-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 67493836
(5S,6R)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-5-phenyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713672
(3S,7R)-7-deuterio-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 71471319
(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
(1S,11R,12R)-N-[(2-fluoro-3-methylphenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90312359
(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333856
(10S,12S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5,11-trioxo-12-propan-2-yl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306402

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 129138135) is (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-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-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC(C)N1CC[C@H](C)N2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccccc4F)cn3C[C@@H]12.
What is the InChIKey of (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is OJBWJLSYBBRBEQ-KSSFIOAISA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-13(2)27-9-8-14(3)28-18(27)12-26-11-16(20(29)21(30)19(26)23(28)32)22(31)25-10-15-6-4-5-7-17(15)24/h4-7,11,13-14,18,30H,8-10,12H2,1-3H3,(H,25,31)/t14-,18-/m0/s1.
What are the key properties of (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-N-[(2-fluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 129138135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).