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

C38H46ClFN4O4 — CID 58437898

IUPAC(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)c(F)c1)C(=O)C2
InChIInChI=1S/C38H46ClFN4O4/c1-24(2)48-35-21-31-27(18-34(35)47-5)19-36(45)44(38(31)26-8-10-28(39)11-9-26)30-14-15-33(32(40)20-30)42(4)22-25-6-12-29(13-7-25)43-17-16-41(3)37(46)23-43/h8-11,14-15,18,20-21,24-25,29,38H,6-7,12-13,16-17,19,22-23H2,1-5H3/t25?,29?,38-/m0/s1
InChIKeyYZEZAHFLOJNPDQ-CJZYLAFRSA-N
MW677.26 g/mol
LogP6.72
Rot. Bonds9

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

(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437898) has the molecular formula C38H46ClFN4O4 and a molecular weight of 677.26 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437898
Molecular FormulaC38H46ClFN4O4
Molecular Weight677.26 g/mol
Exact Mass676.32
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)c(F)c1)C(=O)C2
InChIInChI=1S/C38H46ClFN4O4/c1-24(2)48-35-21-31-27(18-34(35)47-5)19-36(45)44(38(31)26-8-10-28(39)11-9-26)30-14-15-33(32(40)20-30)42(4)22-25-6-12-29(13-7-25)43-17-16-41(3)37(46)23-43/h8-11,14-15,18,20-21,24-25,29,38H,6-7,12-13,16-17,19,22-23H2,1-5H3/t25?,29?,38-/m0/s1
InChIKeyYZEZAHFLOJNPDQ-CJZYLAFRSA-N
XLogP6.72
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.26
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437898) is (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)c(F)c1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is YZEZAHFLOJNPDQ-CJZYLAFRSA-N. The full InChI is InChI=1S/C38H46ClFN4O4/c1-24(2)48-35-21-31-27(18-34(35)47-5)19-36(45)44(38(31)26-8-10-28(39)11-9-26)30-14-15-33(32(40)20-30)42(4)22-25-6-12-29(13-7-25)43-17-16-41(3)37(46)23-43/h8-11,14-15,18,20-21,24-25,29,38H,6-7,12-13,16-17,19,22-23H2,1-5H3/t25?,29?,38-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 677.26 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).