(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

C23H24FN3O5S — CID 130272588

IUPAC(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
SMILESO=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CCCC[C@@H]3OC1(S)C2
InChIInChI=1S/C23H24FN3O5S/c24-15-7-5-13(6-8-15)9-25-21(30)16-11-26-12-23(33)27(22(31)18(26)20(29)19(16)28)10-14-3-1-2-4-17(14)32-23/h5-8,11,14,17,29,33H,1-4,9-10,12H2,(H,25,30)/t14-,17-,23?/m0/s1
InChIKeyPKRPQCZWXRCEKG-HFXFBWPRSA-N
MW473.53 g/mol
LogP2.25
Rot. Bonds3

About (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

(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 (PubChem CID 130272588) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130272588
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name(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
SMILESO=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CCCC[C@@H]3OC1(S)C2
InChIInChI=1S/C23H24FN3O5S/c24-15-7-5-13(6-8-15)9-25-21(30)16-11-26-12-23(33)27(22(31)18(26)20(29)19(16)28)10-14-3-1-2-4-17(14)32-23/h5-8,11,14,17,29,33H,1-4,9-10,12H2,(H,25,30)/t14-,17-,23?/m0/s1
InChIKeyPKRPQCZWXRCEKG-HFXFBWPRSA-N
XLogP2.25
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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-[(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
(3R,6S)-6-tert-butyl-N-[(4-fluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713669
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
(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
(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
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1C[C@@H]3CCCC[C@@H]3OC1(S)C2.
What is the InChIKey of (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?
The InChIKey is PKRPQCZWXRCEKG-HFXFBWPRSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c24-15-7-5-13(6-8-15)9-25-21(30)16-11-26-12-23(33)27(22(31)18(26)20(29)19(16)28)10-14-3-1-2-4-17(14)32-23/h5-8,11,14,17,29,33H,1-4,9-10,12H2,(H,25,30)/t14-,17-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.53 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130272588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).