1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C37H45ClFN5O4 — CID 76786266

About 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 76786266) has the molecular formula C37H45ClFN5O4 and a molecular weight of 678.25 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 76786266
• Molecular Formula: C37H45ClFN5O4
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.31
• IUPAC Name: 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2
• InChI: InChI=1S/C37H45ClFN5O4/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3
• InChIKey: MUNNWFBLWBFTRL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 78.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 76786266) is 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is MUNNWFBLWBFTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFN5O4/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3.

What are the key properties of 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 678.25 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 76786266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).