3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one

C25H20N2O6 — CID 1224770

IUPAC3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C25H20N2O6/c28-22(18-14-16-6-1-3-8-20(16)32-24(18)30)26-10-5-11-27(13-12-26)23(29)19-15-17-7-2-4-9-21(17)33-25(19)31/h1-4,6-9,14-15H,5,10-13H2
InChIKeyHFLGYOOFGXUPKF-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.89
Rot. Bonds2

About 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one

3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one (PubChem CID 1224770) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
PubChem CID1224770
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C25H20N2O6/c28-22(18-14-16-6-1-3-8-20(16)32-24(18)30)26-10-5-11-27(13-12-26)23(29)19-15-17-7-2-4-9-21(17)33-25(19)31/h1-4,6-9,14-15H,5,10-13H2
InChIKeyHFLGYOOFGXUPKF-UHFFFAOYSA-N
XLogP2.89
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
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-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
CID 171911816
3-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)chromen-2-one;hydrochloride
CID 119999362
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
3-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one
CID 70703025

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one (CID 1224770) is 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one?
The InChIKey is HFLGYOOFGXUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c28-22(18-14-16-6-1-3-8-20(16)32-24(18)30)26-10-5-11-27(13-12-26)23(29)19-15-17-7-2-4-9-21(17)33-25(19)31/h1-4,6-9,14-15H,5,10-13H2.
What are the key properties of 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one?
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one has a molecular weight of 444.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one is sourced from PubChem (CID 1224770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).