(1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C24H19ClFN5O2S — CID 172564395

About (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564395) has the molecular formula C24H19ClFN5O2S and a molecular weight of 495.97 g/mol. Its IUPAC name is (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
• PubChem CID: 172564395
• Molecular Formula: C24H19ClFN5O2S
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.09
• IUPAC Name: (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
• SMILES: Cc1cc(-c2cc(F)c(NC(=O)N3[C@H]4CC[C@@H]3c3c[nH]c(=O)cc3C4)cc2Cl)cc2nsnc12
• InChI: InChI=1S/C24H19ClFN5O2S/c1-11-4-12(6-20-23(11)30-34-29-20)15-8-18(26)19(9-17(15)25)28-24(33)31-14-2-3-21(31)16-10-27-22(32)7-13(16)5-14/h4,6-10,14,21H,2-3,5H2,1H3,(H,27,32)(H,28,33)/t14-,21+/m0/s1
• InChIKey: DEHQZIGHGHXCHR-LHSJRXKWSA-N
• XLogP: 5.44
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The IUPAC name of (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564395) is (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

What is the SMILES notation for (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The canonical SMILES for (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is Cc1cc(-c2cc(F)c(NC(=O)N3[C@H]4CC[C@@H]3c3c[nH]c(=O)cc3C4)cc2Cl)cc2nsnc12.

What is the InChIKey of (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The InChIKey is DEHQZIGHGHXCHR-LHSJRXKWSA-N. The full InChI is InChI=1S/C24H19ClFN5O2S/c1-11-4-12(6-20-23(11)30-34-29-20)15-8-18(26)19(9-17(15)25)28-24(33)31-14-2-3-21(31)16-10-27-22(32)7-13(16)5-14/h4,6-10,14,21H,2-3,5H2,1H3,(H,27,32)(H,28,33)/t14-,21+/m0/s1.

What are the key properties of (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

(1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-[5-chloro-2-fluoro-4-(4-methyl-2,1,3-benzothiadiazol-6-yl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).