(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C37H47ClFN5O2 — CID 58786638

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 58786638) has the molecular formula C37H47ClFN5O2 and a molecular weight of 648.27 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 58786638
• Molecular Formula: C37H47ClFN5O2
• Molecular Weight: 648.27 g/mol
• Exact Mass: 647.34
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCN(CC)CC(c1ccccc1F)N1CCCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C)CC1
• InChI: InChI=1S/C37H47ClFN5O2/c1-4-42(5-2)26-35(31-13-8-9-14-32(31)39)43-19-10-20-44(22-21-43)37(46)33(23-27-15-17-30(38)18-16-27)40-36(45)34-24-28-11-6-7-12-29(28)25-41(34)3/h6-9,11-18,33-35H,4-5,10,19-26H2,1-3H3,(H,40,45)/t33-,34-,35?/m1/s1
• InChIKey: HYZKVFZBSPVCMY-ORITWGEGSA-N
• XLogP: 5.18
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.27
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 58786638) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN(CC)CC(c1ccccc1F)N1CCCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C)CC1.

What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is HYZKVFZBSPVCMY-ORITWGEGSA-N. The full InChI is InChI=1S/C37H47ClFN5O2/c1-4-42(5-2)26-35(31-13-8-9-14-32(31)39)43-19-10-20-44(22-21-43)37(46)33(23-27-15-17-30(38)18-16-27)40-36(45)34-24-28-11-6-7-12-29(28)25-41(34)3/h6-9,11-18,33-35H,4-5,10,19-26H2,1-3H3,(H,40,45)/t33-,34-,35?/m1/s1.

What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 648.27 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 58786638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).