6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

C22H29N3O4 — CID 119771370

IUPAC6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCN(C(=O)C4CCCC(N)C4)CC3)cc2NC1=O
InChIInChI=1S/C22H29N3O4/c1-13-21(27)24-18-12-15(5-6-19(18)29-13)20(26)14-7-9-25(10-8-14)22(28)16-3-2-4-17(23)11-16/h5-6,12-14,16-17H,2-4,7-11,23H2,1H3,(H,24,27)
InChIKeySAIHNGWEXDTFCS-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.34
Rot. Bonds3

About 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 119771370) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID119771370
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCN(C(=O)C4CCCC(N)C4)CC3)cc2NC1=O
InChIInChI=1S/C22H29N3O4/c1-13-21(27)24-18-12-15(5-6-19(18)29-13)20(26)14-7-9-25(10-8-14)22(28)16-3-2-4-17(23)11-16/h5-6,12-14,16-17H,2-4,7-11,23H2,1H3,(H,24,27)
InChIKeySAIHNGWEXDTFCS-UHFFFAOYSA-N
XLogP2.34
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 119771370) is 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)C3CCN(C(=O)C4CCCC(N)C4)CC3)cc2NC1=O.
What is the InChIKey of 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SAIHNGWEXDTFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-13-21(27)24-18-12-15(5-6-19(18)29-13)20(26)14-7-9-25(10-8-14)22(28)16-3-2-4-17(23)11-16/h5-6,12-14,16-17H,2-4,7-11,23H2,1H3,(H,24,27).
What are the key properties of 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 399.49 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 119771370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).