1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one

C15H15ClN2O3 — CID 62046256

IUPAC1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2=Cc3cc(Cl)ccc3OC2)CCN1
InChIInChI=1S/C15H15ClN2O3/c16-12-1-2-13-10(8-12)7-11(9-21-13)15(20)18-5-3-14(19)17-4-6-18/h1-2,7-8H,3-6,9H2,(H,17,19)
InChIKeyNFTYBKMDVQSUNZ-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.46
Rot. Bonds1

About 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one

1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 62046256) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
PubChem CID62046256
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2=Cc3cc(Cl)ccc3OC2)CCN1
InChIInChI=1S/C15H15ClN2O3/c16-12-1-2-13-10(8-12)7-11(9-21-13)15(20)18-5-3-14(19)17-4-6-18/h1-2,7-8H,3-6,9H2,(H,17,19)
InChIKeyNFTYBKMDVQSUNZ-UHFFFAOYSA-N
XLogP1.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one (CID 62046256) is 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)C2=Cc3cc(Cl)ccc3OC2)CCN1.
What is the InChIKey of 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is NFTYBKMDVQSUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-12-1-2-13-10(8-12)7-11(9-21-13)15(20)18-5-3-14(19)17-4-6-18/h1-2,7-8H,3-6,9H2,(H,17,19).
What are the key properties of 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one?
1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 306.75 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62046256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).