(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C21H23FN4O4S — CID 130273435

IUPAC(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC2(S)N1C
InChIInChI=1S/C21H23FN4O4S/c1-12-7-8-26-20(30)16-18(28)17(27)15(10-25(16)11-21(26,31)24(12)2)19(29)23-9-13-3-5-14(22)6-4-13/h3-6,10,12,28,31H,7-9,11H2,1-2H3,(H,23,29)/t12-,21?/m0/s1
InChIKeyMYJFUOBDXZZBDW-SXWUCCAISA-N
MW446.50 g/mol
LogP1.39
Rot. Bonds3

About (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 130273435) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID130273435
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC2(S)N1C
InChIInChI=1S/C21H23FN4O4S/c1-12-7-8-26-20(30)16-18(28)17(27)15(10-25(16)11-21(26,31)24(12)2)19(29)23-9-13-3-5-14(22)6-4-13/h3-6,10,12,28,31H,7-9,11H2,1-2H3,(H,23,29)/t12-,21?/m0/s1
InChIKeyMYJFUOBDXZZBDW-SXWUCCAISA-N
XLogP1.39
TPSA94.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(12S,17S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-10-sulfanyl-11-oxa-1,8-diazatetracyclo[8.8.0.03,8.012,17]octadeca-3,6-diene-6-carboxamide
CID 130272588
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
ethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 68677207
(3S,6R)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 102584023
N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide
CID 68941494
(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
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 66594517
(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
N-[(4-fluorophenyl)methyl]-11-hydroxy-2-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713654
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2,4,4-trimethylpentan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309787
(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-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309710

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 130273435) is (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is C[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC2(S)N1C.
What is the InChIKey of (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is MYJFUOBDXZZBDW-SXWUCCAISA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-12-7-8-26-20(30)16-18(28)17(27)15(10-25(16)11-21(26,31)24(12)2)19(29)23-9-13-3-5-14(22)6-4-13/h3-6,10,12,28,31H,7-9,11H2,1-2H3,(H,23,29)/t12-,21?/m0/s1.
What are the key properties of (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 130273435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).