(12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide

C19H16F2N2O2S — CID 171674505

IUPAC(12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H]1CCc2c(F)c(F)cc3c(=O)c(C(=O)NCc4ccsc4)cn1c23
InChIInChI=1S/C19H16F2N2O2S/c1-10-2-3-12-16(21)15(20)6-13-17(12)23(10)8-14(18(13)24)19(25)22-7-11-4-5-26-9-11/h4-6,8-10H,2-3,7H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyMHAJCPYEAFTYAA-SNVBAGLBSA-N
MW374.41 g/mol
LogP3.78
Rot. Bonds3

About (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide

(12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 171674505) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name(12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
PubChem CID171674505
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name(12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESC[C@@H]1CCc2c(F)c(F)cc3c(=O)c(C(=O)NCc4ccsc4)cn1c23
InChIInChI=1S/C19H16F2N2O2S/c1-10-2-3-12-16(21)15(20)6-13-17(12)23(10)8-14(18(13)24)19(25)22-7-11-4-5-26-9-11/h4-6,8-10H,2-3,7H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyMHAJCPYEAFTYAA-SNVBAGLBSA-N
XLogP3.78
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 10491907
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
(12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
CID 21043915
7-fluoro-12-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
CID 19065028
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
(12S)-8-(3-ethyl-4-hydroxypiperidin-1-yl)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10221867
(12R)-7-fluoro-8-[(3S)-3-hydroxypiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 93077281
5-N-methyl-4-oxo-1-(2-phenylethyl)-3-N-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 42540345
8-[(4S)-4-acetyloxy-3-methylpiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354576
(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 688333
2-amino-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63248198

Frequently Asked Questions

What is the IUPAC name of (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (CID 171674505) is (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is C[C@@H]1CCc2c(F)c(F)cc3c(=O)c(C(=O)NCc4ccsc4)cn1c23.
What is the InChIKey of (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is MHAJCPYEAFTYAA-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-10-2-3-12-16(21)15(20)6-13-17(12)23(10)8-14(18(13)24)19(25)22-7-11-4-5-26-9-11/h4-6,8-10H,2-3,7H2,1H3,(H,22,25)/t10-/m1/s1.
What are the key properties of (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
(12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 374.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7,8-difluoro-12-methyl-4-oxo-N-(thiophen-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 171674505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).