3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one

C19H26N4O — CID 95749924

IUPAC3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
SMILESC=CCN1CCCN(C(=O)CCn2ncc3c(C)cccc32)CC1
InChIInChI=1S/C19H26N4O/c1-3-9-21-10-5-11-22(14-13-21)19(24)8-12-23-18-7-4-6-16(2)17(18)15-20-23/h3-4,6-7,15H,1,5,8-14H2,2H3
InChIKeyAPXOLIVKLJGNTQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.46
Rot. Bonds5

About 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one

3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 95749924) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID95749924
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
SMILESC=CCN1CCCN(C(=O)CCn2ncc3c(C)cccc32)CC1
InChIInChI=1S/C19H26N4O/c1-3-9-21-10-5-11-22(14-13-21)19(24)8-12-23-18-7-4-6-16(2)17(18)15-20-23/h3-4,6-7,15H,1,5,8-14H2,2H3
InChIKeyAPXOLIVKLJGNTQ-UHFFFAOYSA-N
XLogP2.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749798
2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 91945370
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749759
3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749959
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-(5-methylindazol-1-yl)propan-1-one
CID 95751410
(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749808
3-(4-chloroindazol-1-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 95754600
3-(4-methylindazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 56686282
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749781
2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749765
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one (CID 95749924) is 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one is C=CCN1CCCN(C(=O)CCn2ncc3c(C)cccc32)CC1.
What is the InChIKey of 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is APXOLIVKLJGNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-3-9-21-10-5-11-22(14-13-21)19(24)8-12-23-18-7-4-6-16(2)17(18)15-20-23/h3-4,6-7,15H,1,5,8-14H2,2H3.
What are the key properties of 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 95749924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).