3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one

C23H25N3O2 — CID 34741011

IUPAC3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one
SMILESCc1ccccc1CN1CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H25N3O2/c1-17-7-2-3-9-19(17)16-25-11-6-12-26(14-13-25)23(28)21-15-18-8-4-5-10-20(18)22(27)24-21/h2-5,7-10,15H,6,11-14,16H2,1H3,(H,24,27)
InChIKeyHAOGFZZDNHGNKX-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.18
Rot. Bonds3

About 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one

3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 34741011) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID34741011
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one
SMILESCc1ccccc1CN1CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H25N3O2/c1-17-7-2-3-9-19(17)16-25-11-6-12-26(14-13-25)23(28)21-15-18-8-4-5-10-20(18)22(27)24-21/h2-5,7-10,15H,6,11-14,16H2,1H3,(H,24,27)
InChIKeyHAOGFZZDNHGNKX-UHFFFAOYSA-N
XLogP3.18
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 37279964
(4,6-dimethyl-1H-indol-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35788544
N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide
CID 37118871
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36548987
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 146084829
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 70848758
(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38987721
3-methyl-2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 34740755
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one
CID 55986954

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one (CID 34741011) is 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one is Cc1ccccc1CN1CCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is HAOGFZZDNHGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-7-2-3-9-19(17)16-25-11-6-12-26(14-13-25)23(28)21-15-18-8-4-5-10-20(18)22(27)24-21/h2-5,7-10,15H,6,11-14,16H2,1H3,(H,24,27).
What are the key properties of 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one?
3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 34741011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).