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

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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).