N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H34FN3O3 — CID 4617502

IUPACN-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C30H34FN3O3/c1-4-33(5-2)19-18-32-29(35)27-25-8-6-7-9-26(25)30(36)34(20-21-10-14-23(31)15-11-21)28(27)22-12-16-24(37-3)17-13-22/h6-17,27-28H,4-5,18-20H2,1-3H3,(H,32,35)
InChIKeyACZABABCHZPYHY-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.77
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4617502) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4617502
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC NameN-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C30H34FN3O3/c1-4-33(5-2)19-18-32-29(35)27-25-8-6-7-9-26(25)30(36)34(20-21-10-14-23(31)15-11-21)28(27)22-12-16-24(37-3)17-13-22/h6-17,27-28H,4-5,18-20H2,1-3H3,(H,32,35)
InChIKeyACZABABCHZPYHY-UHFFFAOYSA-N
XLogP4.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4617502) is N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ACZABABCHZPYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-4-33(5-2)19-18-32-29(35)27-25-8-6-7-9-26(25)30(36)34(20-21-10-14-23(31)15-11-21)28(27)22-12-16-24(37-3)17-13-22/h6-17,27-28H,4-5,18-20H2,1-3H3,(H,32,35).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4617502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).