3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one

C18H20N2O4 — CID 110805717

IUPAC3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C18H20N2O4/c1-2-16(21)19-8-5-9-20(11-10-19)17(22)14-12-13-6-3-4-7-15(13)24-18(14)23/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyDBIVINGNZSDMMZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.88
Rot. Bonds2

About 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one

3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one (PubChem CID 110805717) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
PubChem CID110805717
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C18H20N2O4/c1-2-16(21)19-8-5-9-20(11-10-19)17(22)14-12-13-6-3-4-7-15(13)24-18(14)23/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyDBIVINGNZSDMMZ-UHFFFAOYSA-N
XLogP1.88
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
CID 171911816
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896

Frequently Asked Questions

What is the IUPAC name of 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one (CID 110805717) is 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one is CCC(=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one?
The InChIKey is DBIVINGNZSDMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-16(21)19-8-5-9-20(11-10-19)17(22)14-12-13-6-3-4-7-15(13)24-18(14)23/h3-4,6-7,12H,2,5,8-11H2,1H3.
What are the key properties of 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one?
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one has a molecular weight of 328.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one is sourced from PubChem (CID 110805717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).