6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C23H20ClFN6O — CID 156906249

IUPAC6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCn1cc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)nn1
InChIInChI=1S/C23H20ClFN6O/c1-30-11-18(28-29-30)12-31-10-15-2-4-16(24)6-19(15)21(13-31)23(32)27-22-9-26-8-14-3-5-17(25)7-20(14)22/h2-9,11,21H,10,12-13H2,1H3,(H,27,32)
InChIKeyPCXPKBXKCYEGMW-UHFFFAOYSA-N
MW450.91 g/mol
LogP3.89
Rot. Bonds4

About 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906249) has the molecular formula C23H20ClFN6O and a molecular weight of 450.91 g/mol. Its IUPAC name is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906249
Molecular FormulaC23H20ClFN6O
Molecular Weight450.91 g/mol
Exact Mass450.14
IUPAC Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCn1cc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)nn1
InChIInChI=1S/C23H20ClFN6O/c1-30-11-18(28-29-30)12-31-10-15-2-4-16(24)6-19(15)21(13-31)23(32)27-22-9-26-8-14-3-5-17(25)7-20(14)22/h2-9,11,21H,10,12-13H2,1H3,(H,27,32)
InChIKeyPCXPKBXKCYEGMW-UHFFFAOYSA-N
XLogP3.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906249) is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is Cn1cc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)nn1.
What is the InChIKey of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is PCXPKBXKCYEGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O/c1-30-11-18(28-29-30)12-31-10-15-2-4-16(24)6-19(15)21(13-31)23(32)27-22-9-26-8-14-3-5-17(25)7-20(14)22/h2-9,11,21H,10,12-13H2,1H3,(H,27,32).
What are the key properties of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 450.91 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(1-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).