(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

C27H32F2N4O4 — CID 134378972

IUPAC(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
SMILESCC(C)CN1CC2CCCC[C@@H]2N2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]12
InChIInChI=1S/C27H32F2N4O4/c1-15(2)11-31-12-17-5-3-4-6-21(17)33-22(31)14-32-13-19(24(34)25(35)23(32)27(33)37)26(36)30-10-16-7-8-18(28)9-20(16)29/h7-9,13,15,17,21-22,35H,3-6,10-12,14H2,1-2H3,(H,30,36)/t17?,21-,22-/m0/s1
InChIKeyXNPRBOQOPSTVQE-VNQANMTISA-N
MW514.57 g/mol
LogP3.07
Rot. Bonds5

About (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

(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 (PubChem CID 134378972) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134378972
Molecular FormulaC27H32F2N4O4
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name(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
SMILESCC(C)CN1CC2CCCC[C@@H]2N2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]12
InChIInChI=1S/C27H32F2N4O4/c1-15(2)11-31-12-17-5-3-4-6-21(17)33-22(31)14-32-13-19(24(34)25(35)23(32)27(33)37)26(36)30-10-16-7-8-18(28)9-20(16)29/h7-9,13,15,17,21-22,35H,3-6,10-12,14H2,1-2H3,(H,30,36)/t17?,21-,22-/m0/s1
InChIKeyXNPRBOQOPSTVQE-VNQANMTISA-N
XLogP3.07
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(6R)-6-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-thia-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 155306473
(10S,16S)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 90287506
(11S,14R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-16-thia-3,10-diazatetracyclo[8.6.0.03,8.011,14]hexadeca-4,7-diene-5-carboxamide
CID 155306477
(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,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
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
(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
(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadec-7-ene-5-carboxamide
CID 67494379
(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,7S,10S)-14-[3-(2,4-difluorophenyl)propyl]-16-hydroxy-9-(2-hydroxyethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 147660912
(6R)-4-cyclohexyl-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713640

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1CC2CCCC[C@@H]2N2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is XNPRBOQOPSTVQE-VNQANMTISA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-15(2)11-31-12-17-5-3-4-6-21(17)33-22(31)14-32-13-19(24(34)25(35)23(32)27(33)37)26(36)30-10-16-7-8-18(28)9-20(16)29/h7-9,13,15,17,21-22,35H,3-6,10-12,14H2,1-2H3,(H,30,36)/t17?,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.57 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134378972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).