6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one

C24H33N3O4 — CID 1450861

IUPAC6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCCCC3)cc2N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C24H33N3O4/c1-24(2)23(30)27(17-21(28)25-12-8-5-9-13-25)19-16-18(10-11-20(19)31-24)22(29)26-14-6-3-4-7-15-26/h10-11,16H,3-9,12-15,17H2,1-2H3
InChIKeyPJMRYGDCPDINTH-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.22
Rot. Bonds3

About 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one

6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 1450861) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
PubChem CID1450861
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCCCC3)cc2N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C24H33N3O4/c1-24(2)23(30)27(17-21(28)25-12-8-5-9-13-25)19-16-18(10-11-20(19)31-24)22(29)26-14-6-3-4-7-15-26/h10-11,16H,3-9,12-15,17H2,1-2H3
InChIKeyPJMRYGDCPDINTH-UHFFFAOYSA-N
XLogP3.22
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28816416
N-cyclopropyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
CID 3223005
2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450820
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
CID 23742355
N-(4-cyclohexylphenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222966
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-(2-phenylethyl)-1,4-benzoxazin-3-one
CID 1450878
N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450961
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one
CID 3212421
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 1450875

Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one (CID 1450861) is 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)N3CCCCCC3)cc2N(CC(=O)N2CCCCC2)C1=O.
What is the InChIKey of 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is PJMRYGDCPDINTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-24(2)23(30)27(17-21(28)25-12-8-5-9-13-25)19-16-18(10-11-20(19)31-24)22(29)26-14-6-3-4-7-15-26/h10-11,16H,3-9,12-15,17H2,1-2H3.
What are the key properties of 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one?
6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 427.55 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 1450861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).