3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one

C23H28N2O5 — CID 171907749

IUPAC3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one
SMILESCC(C)Oc1ccc2cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)c(=O)oc2c1
InChIInChI=1S/C23H28N2O5/c1-15(2)29-18-8-7-17-13-19(23(28)30-20(17)14-18)22(27)25-10-4-9-24(11-12-25)21(26)16-5-3-6-16/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyQLKNEPGCBWZFJG-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.05
Rot. Bonds4

About 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one

3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one (PubChem CID 171907749) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one
PubChem CID171907749
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one
SMILESCC(C)Oc1ccc2cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)c(=O)oc2c1
InChIInChI=1S/C23H28N2O5/c1-15(2)29-18-8-7-17-13-19(23(28)30-20(17)14-18)22(27)25-10-4-9-24(11-12-25)21(26)16-5-3-6-16/h7-8,13-16H,3-6,9-12H2,1-2H3
InChIKeyQLKNEPGCBWZFJG-UHFFFAOYSA-N
XLogP3.05
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 171908358
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171915165
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
7-cyclobutyloxy-2-oxochromene-3-carboxylic acid
CID 166609266
cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480
2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide
CID 171915356
2-oxo-7-propan-2-yloxy-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]chromene-3-carboxamide
CID 171911394
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809344
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one?
The IUPAC name of 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one (CID 171907749) is 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one.
What is the SMILES notation for 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one?
The canonical SMILES for 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one is CC(C)Oc1ccc2cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)c(=O)oc2c1.
What is the InChIKey of 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one?
The InChIKey is QLKNEPGCBWZFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-15(2)29-18-8-7-17-13-19(23(28)30-20(17)14-18)22(27)25-10-4-9-24(11-12-25)21(26)16-5-3-6-16/h7-8,13-16H,3-6,9-12H2,1-2H3.
What are the key properties of 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one?
3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one has a molecular weight of 412.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one is sourced from PubChem (CID 171907749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).