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

C36H45ClFN5O2 — CID 58786725

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58786725) has the molecular formula C36H45ClFN5O2 and a molecular weight of 634.24 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]-1,2,3,4-tetrahydroisoquinoline-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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 58786725
• Molecular Formula: C36H45ClFN5O2
• Molecular Weight: 634.24 g/mol
• Exact Mass: 633.32
• 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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCN(CC)CC(c1ccccc1F)N1CCCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C36H45ClFN5O2/c1-3-41(4-2)25-34(30-12-7-8-13-31(30)38)42-18-9-19-43(21-20-42)36(45)33(22-26-14-16-29(37)17-15-26)40-35(44)32-23-27-10-5-6-11-28(27)24-39-32/h5-8,10-17,32-34,39H,3-4,9,18-25H2,1-2H3,(H,40,44)/t32-,33-,34?/m1/s1
• InChIKey: RCYSWLQQWSSAMW-DOTKWZJKSA-N
• XLogP: 4.84
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.24
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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]-1,2,3,4-tetrahydroisoquinoline-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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58786725) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-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]-1,2,3,4-tetrahydroisoquinoline-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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN(CC)CC(c1ccccc1F)N1CCCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is RCYSWLQQWSSAMW-DOTKWZJKSA-N. The full InChI is InChI=1S/C36H45ClFN5O2/c1-3-41(4-2)25-34(30-12-7-8-13-31(30)38)42-18-9-19-43(21-20-42)36(45)33(22-26-14-16-29(37)17-15-26)40-35(44)32-23-27-10-5-6-11-28(27)24-39-32/h5-8,10-17,32-34,39H,3-4,9,18-25H2,1-2H3,(H,40,44)/t32-,33-,34?/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]-1,2,3,4-tetrahydroisoquinoline-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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 634.24 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 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]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58786725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).