(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C25H33N3O — CID 25060402

IUPAC(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc3c(c2)CCN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C25H33N3O/c1-20(2)27-12-6-13-28(16-15-27)25(29)23-9-10-24-19-26(14-11-22(24)17-23)18-21-7-4-3-5-8-21/h3-5,7-10,17,20H,6,11-16,18-19H2,1-2H3
InChIKeyNOCVAEOIOIZTAB-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.80
Rot. Bonds4

About (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 25060402) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID25060402
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc3c(c2)CCN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C25H33N3O/c1-20(2)27-12-6-13-28(16-15-27)25(29)23-9-10-24-19-26(14-11-22(24)17-23)18-21-7-4-3-5-8-21/h3-5,7-10,17,20H,6,11-16,18-19H2,1-2H3
InChIKeyNOCVAEOIOIZTAB-UHFFFAOYSA-N
XLogP3.80
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-piperidin-1-ylethanone
CID 69094911
(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 59625837
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270
[3-(aminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584943
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 25060402) is (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)N1CCCN(C(=O)c2ccc3c(c2)CCN(Cc2ccccc2)C3)CC1.
What is the InChIKey of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is NOCVAEOIOIZTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-20(2)27-12-6-13-28(16-15-27)25(29)23-9-10-24-19-26(14-11-22(24)17-23)18-21-7-4-3-5-8-21/h3-5,7-10,17,20H,6,11-16,18-19H2,1-2H3.
What are the key properties of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 391.56 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 25060402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).