3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one

C22H27N3O4 — CID 35610527

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)N1CCCCCC1
InChIInChI=1S/C22H27N3O4/c26-20(24-9-5-1-2-6-10-24)16-23-11-13-25(14-12-23)21(27)18-15-17-7-3-4-8-19(17)29-22(18)28/h3-4,7-8,15H,1-2,5-6,9-14,16H2
InChIKeyNTDHZXAFJDMXNP-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.95
Rot. Bonds3

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 35610527) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID35610527
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)N1CCCCCC1
InChIInChI=1S/C22H27N3O4/c26-20(24-9-5-1-2-6-10-24)16-23-11-13-25(14-12-23)21(27)18-15-17-7-3-4-8-19(17)29-22(18)28/h3-4,7-8,15H,1-2,5-6,9-14,16H2
InChIKeyNTDHZXAFJDMXNP-UHFFFAOYSA-N
XLogP1.95
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.95
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

3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 86903574
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
7-hydroxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 122206892
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one (CID 35610527) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one is O=C(CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)N1CCCCCC1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is NTDHZXAFJDMXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c26-20(24-9-5-1-2-6-10-24)16-23-11-13-25(14-12-23)21(27)18-15-17-7-3-4-8-19(17)29-22(18)28/h3-4,7-8,15H,1-2,5-6,9-14,16H2.
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 397.48 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 35610527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).