(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid

C23H18ClF2N5O3S — CID 156506909

IUPAC(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@@H]1CN(C(=O)O)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(Cl)cc13)SCC2
InChIInChI=1S/C23H18ClF2N5O3S/c24-16-10-15-19-20(18(16)14-2-1-12(25)9-17(14)26)35-8-7-31(19)22(32)28-21(15)30-6-5-29(23(33)34)11-13(30)3-4-27/h1-2,9-10,13H,3,5-8,11H2,(H,33,34)/t13-/m1/s1
InChIKeyZLIYZLOJSSKYRS-CYBMUJFWSA-N
MW517.95 g/mol
LogP4.18
Rot. Bonds3

About (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid

(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 156506909) has the molecular formula C23H18ClF2N5O3S and a molecular weight of 517.95 g/mol. Its IUPAC name is (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID156506909
Molecular FormulaC23H18ClF2N5O3S
Molecular Weight517.95 g/mol
Exact Mass517.08
IUPAC Name(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@@H]1CN(C(=O)O)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(Cl)cc13)SCC2
InChIInChI=1S/C23H18ClF2N5O3S/c24-16-10-15-19-20(18(16)14-2-1-12(25)9-17(14)26)35-8-7-31(19)22(32)28-21(15)30-6-5-29(23(33)34)11-13(30)3-4-27/h1-2,9-10,13H,3,5-8,11H2,(H,33,34)/t13-/m1/s1
InChIKeyZLIYZLOJSSKYRS-CYBMUJFWSA-N
XLogP4.18
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740166
(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 156506868
acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156797435
7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-4-[(E)-4-fluoropent-2-enoyl]-2-methylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164739993
4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164984467
(2S)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
CID 156520104
7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 165066277
4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164956940
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520474
7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156520795
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520922
4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 167020419

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid (CID 156506909) is (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid is N#CC[C@@H]1CN(C(=O)O)CCN1c1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(Cl)cc13)SCC2.
What is the InChIKey of (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is ZLIYZLOJSSKYRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3S/c24-16-10-15-19-20(18(16)14-2-1-12(25)9-17(14)26)35-8-7-31(19)22(32)28-21(15)30-6-5-29(23(33)34)11-13(30)3-4-27/h1-2,9-10,13H,3,5-8,11H2,(H,33,34)/t13-/m1/s1.
What are the key properties of (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid?
(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 517.95 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 156506909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).