(3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid

C23H22F2N4O3S — CID 156507170

IUPAC(3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1cc2c(N3CCN(C(=O)O)C[C@@H]3C)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SCC3
InChIInChI=1S/C23H22F2N4O3S/c1-12-9-16-19-20(18(12)15-4-3-14(24)10-17(15)25)33-8-7-29(19)22(30)26-21(16)28-6-5-27(23(31)32)11-13(28)2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyKRQOPTWTDLWCLP-ZDUSSCGKSA-N
MW472.52 g/mol
LogP3.94
Rot. Bonds2

About (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 156507170) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID156507170
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name(3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1cc2c(N3CCN(C(=O)O)C[C@@H]3C)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SCC3
InChIInChI=1S/C23H22F2N4O3S/c1-12-9-16-19-20(18(12)15-4-3-14(24)10-17(15)25)33-8-7-29(19)22(30)26-21(16)28-6-5-27(23(31)32)11-13(28)2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,31,32)/t13-/m0/s1
InChIKeyKRQOPTWTDLWCLP-ZDUSSCGKSA-N
XLogP3.94
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 156507170) is (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid is Cc1cc2c(N3CCN(C(=O)O)C[C@@H]3C)nc(=O)n3c2c(c1-c1ccc(F)cc1F)SCC3.
What is the InChIKey of (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is KRQOPTWTDLWCLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c1-12-9-16-19-20(18(12)15-4-3-14(24)10-17(15)25)33-8-7-29(19)22(30)26-21(16)28-6-5-27(23(31)32)11-13(28)2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,31,32)/t13-/m0/s1.
What are the key properties of (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[8-(2,4-difluorophenyl)-7-methyl-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 156507170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).