4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one

C22H28ClN3O4 — CID 35430359

IUPAC4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H28ClN3O4/c23-17-5-6-19-18(13-17)26(21(28)15-30-19)14-20(27)24-11-7-16(8-12-24)22(29)25-9-3-1-2-4-10-25/h5-6,13,16H,1-4,7-12,14-15H2
InChIKeyBJKNWYMMYRSFEE-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.71
Rot. Bonds3

About 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one

4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one (PubChem CID 35430359) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
PubChem CID35430359
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H28ClN3O4/c23-17-5-6-19-18(13-17)26(21(28)15-30-19)14-20(27)24-11-7-16(8-12-24)22(29)25-9-3-1-2-4-10-25/h5-6,13,16H,1-4,7-12,14-15H2
InChIKeyBJKNWYMMYRSFEE-UHFFFAOYSA-N
XLogP2.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 172895328
6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 56799837
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 171678571
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
N,N-diethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-sulfonamide
CID 20861516
6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one
CID 139003132

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one (CID 35430359) is 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
The InChIKey is BJKNWYMMYRSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c23-17-5-6-19-18(13-17)26(21(28)15-30-19)14-20(27)24-11-7-16(8-12-24)22(29)25-9-3-1-2-4-10-25/h5-6,13,16H,1-4,7-12,14-15H2.
What are the key properties of 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one?
4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one has a molecular weight of 433.94 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 35430359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).