(8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide

C20H23F2N3OS — CID 139471208

IUPAC(8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide
SMILESCC1CCC/C=C\Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)SN1
InChIInChI=1S/C20H23F2N3OS/c1-13-7-5-3-4-6-8-15-18(27-24-13)12-25(2)19(15)20(26)23-14-9-10-16(21)17(22)11-14/h4,6,9-13,24H,3,5,7-8H2,1-2H3,(H,23,26)/b6-4-
InChIKeyMZWJQSWVDKVSLC-XQRVVYSFSA-N
MW391.49 g/mol
LogP4.82
Rot. Bonds2

About (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide

(8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide (PubChem CID 139471208) has the molecular formula C20H23F2N3OS and a molecular weight of 391.49 g/mol. Its IUPAC name is (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide.

Molecular Properties

Compound Name(8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide
PubChem CID139471208
Molecular FormulaC20H23F2N3OS
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name(8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide
SMILESCC1CCC/C=C\Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)SN1
InChIInChI=1S/C20H23F2N3OS/c1-13-7-5-3-4-6-8-15-18(27-24-13)12-25(2)19(15)20(26)23-14-9-10-16(21)17(22)11-14/h4,6,9-13,24H,3,5,7-8H2,1-2H3,(H,23,26)/b6-4-
InChIKeyMZWJQSWVDKVSLC-XQRVVYSFSA-N
XLogP4.82
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3,4-difluorophenyl)-1-imino-3,7-dimethyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;methane;sulfane
CID 157465427
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6-diazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336937
N-[3-(difluoromethyl)-4-fluorophenyl]-3,7-dimethyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139462826
(3R)-N-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
(3S)-N-(3,4-difluorophenyl)-3-(2-hydroxypropan-2-yl)-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;sulfane
CID 159999207
(3S)-3-benzyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607711
cyclopentanol;N-(3,4-difluorophenyl)-3-methoxy-1-methyl-4-sulfinamoylpyrrole-2-carboxamide
CID 153400946
(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991292
N-(3,4-difluorophenyl)-3,4,7-trimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471226
(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607607

Frequently Asked Questions

What is the IUPAC name of (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide?
The IUPAC name of (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide (CID 139471208) is (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide.
What is the SMILES notation for (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide?
The canonical SMILES for (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide is CC1CCC/C=C\Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)SN1.
What is the InChIKey of (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide?
The InChIKey is MZWJQSWVDKVSLC-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H23F2N3OS/c1-13-7-5-3-4-6-8-15-18(27-24-13)12-25(2)19(15)20(26)23-14-9-10-16(21)17(22)11-14/h4,6,9-13,24H,3,5,7-8H2,1-2H3,(H,23,26)/b6-4-.
What are the key properties of (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide?
(8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-N-(3,4-difluorophenyl)-4,13-dimethyl-2-thia-3,13-diazabicyclo[9.3.0]tetradeca-1(14),8,11-triene-12-carboxamide is sourced from PubChem (CID 139471208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).