6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C24H21ClFN5O — CID 156906257

IUPAC6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCc1ncc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)[nH]1
InChIInChI=1S/C24H21ClFN5O/c1-14-28-9-19(29-14)12-31-11-16-2-4-17(25)6-20(16)22(13-31)24(32)30-23-10-27-8-15-3-5-18(26)7-21(15)23/h2-10,22H,11-13H2,1H3,(H,28,29)(H,30,32)
InChIKeyJHHRPPWGEXJGQX-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.80
Rot. Bonds4

About 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906257) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906257
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCc1ncc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)[nH]1
InChIInChI=1S/C24H21ClFN5O/c1-14-28-9-19(29-14)12-31-11-16-2-4-17(25)6-20(16)22(13-31)24(32)30-23-10-27-8-15-3-5-18(26)7-21(15)23/h2-10,22H,11-13H2,1H3,(H,28,29)(H,30,32)
InChIKeyJHHRPPWGEXJGQX-UHFFFAOYSA-N
XLogP4.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906257) is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is Cc1ncc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)[nH]1.
What is the InChIKey of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is JHHRPPWGEXJGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-14-28-9-19(29-14)12-31-11-16-2-4-17(25)6-20(16)22(13-31)24(32)30-23-10-27-8-15-3-5-18(26)7-21(15)23/h2-10,22H,11-13H2,1H3,(H,28,29)(H,30,32).
What are the key properties of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).