(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C23H26F2N4O4 — CID 126542512

IUPAC(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCC(C)N1[C@@H](C)CN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3CC21C
InChIInChI=1S/C23H26F2N4O4/c1-12(2)29-13(3)9-28-22(33)18-20(31)19(30)16(10-27(18)11-23(28,29)4)21(32)26-8-14-5-6-15(24)7-17(14)25/h5-7,10,12-13,31H,8-9,11H2,1-4H3,(H,26,32)/t13-,23?/m0/s1
InChIKeyYHDNJWXSOJUCJG-AVEISGIFSA-N
MW460.48 g/mol
LogP2.05
Rot. Bonds4

About (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 126542512) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID126542512
Molecular FormulaC23H26F2N4O4
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESCC(C)N1[C@@H](C)CN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3CC21C
InChIInChI=1S/C23H26F2N4O4/c1-12(2)29-13(3)9-28-22(33)18-20(31)19(30)16(10-27(18)11-23(28,29)4)21(32)26-8-14-5-6-15(24)7-17(14)25/h5-7,10,12-13,31H,8-9,11H2,1-4H3,(H,26,32)/t13-,23?/m0/s1
InChIKeyYHDNJWXSOJUCJG-AVEISGIFSA-N
XLogP2.05
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide with MolForge

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Related Compounds

(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-5-methyl-8,11-dioxo-4-propan-2-yl-3-propyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 134378954
(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
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide
CID 90479973
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
CID 90479935
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
(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
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
(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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 126542512) is (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is CC(C)N1[C@@H](C)CN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3CC21C.
What is the InChIKey of (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is YHDNJWXSOJUCJG-AVEISGIFSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c1-12(2)29-13(3)9-28-22(33)18-20(31)19(30)16(10-27(18)11-23(28,29)4)21(32)26-8-14-5-6-15(24)7-17(14)25/h5-7,10,12-13,31H,8-9,11H2,1-4H3,(H,26,32)/t13-,23?/m0/s1.
What are the key properties of (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-3,5-dimethyl-8,11-dioxo-4-propan-2-yl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 126542512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).