N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

C20H21BrN2O2 — CID 53147587

IUPACN-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c1-2-11-23-18(24)12-15-5-3-4-6-17(15)19(23)20(25)22-13-14-7-9-16(21)10-8-14/h3-10,19H,2,11-13H2,1H3,(H,22,25)
InChIKeyCEIXFVHJIXWTOC-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.60
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147587) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147587
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC NameN-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c1-2-11-23-18(24)12-15-5-3-4-6-17(15)19(23)20(25)22-13-14-7-9-16(21)10-8-14/h3-10,19H,2,11-13H2,1H3,(H,22,25)
InChIKeyCEIXFVHJIXWTOC-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (CID 53147587) is N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is CCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is CEIXFVHJIXWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-2-11-23-18(24)12-15-5-3-4-6-17(15)19(23)20(25)22-13-14-7-9-16(21)10-8-14/h3-10,19H,2,11-13H2,1H3,(H,22,25).
What are the key properties of N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).