6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

C24H28N4O4 — CID 154862512

IUPAC6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCN(C(=O)c4n[nH]c5c4CCCCC5)CC3)cc2NC1=O
InChIInChI=1S/C24H28N4O4/c1-14-23(30)25-19-13-16(7-8-20(19)32-14)22(29)15-9-11-28(12-10-15)24(31)21-17-5-3-2-4-6-18(17)26-27-21/h7-8,13-15H,2-6,9-12H2,1H3,(H,25,30)(H,26,27)
InChIKeyRBFWNZNWRCSIFV-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.13
Rot. Bonds3

About 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 154862512) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID154862512
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCN(C(=O)c4n[nH]c5c4CCCCC5)CC3)cc2NC1=O
InChIInChI=1S/C24H28N4O4/c1-14-23(30)25-19-13-16(7-8-20(19)32-14)22(29)15-9-11-28(12-10-15)24(31)21-17-5-3-2-4-6-18(17)26-27-21/h7-8,13-15H,2-6,9-12H2,1H3,(H,25,30)(H,26,27)
InChIKeyRBFWNZNWRCSIFV-UHFFFAOYSA-N
XLogP3.13
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[1-(4-fluoro-3,5-dimethylbenzoyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 154806885
6-[1-[(2R)-2-aminopropanoyl]piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119316472
6-[1-(3-aminocyclohexanecarbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119771370
4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)-N'-(naphthalene-2-carbonyl)piperidine-1-carbohydrazide
CID 166186885
6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110805560
2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 116916888
6-(1-acetylpiperidine-4-carbonyl)-2-ethyl-4H-1,4-benzoxazin-3-one
CID 110220429
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62213155
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
N-methyl-N-propan-2-yl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidine-4-carboxamide
CID 154773993
2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133361121

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 154862512) is 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)C3CCN(C(=O)c4n[nH]c5c4CCCCC5)CC3)cc2NC1=O.
What is the InChIKey of 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is RBFWNZNWRCSIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-14-23(30)25-19-13-16(7-8-20(19)32-14)22(29)15-9-11-28(12-10-15)24(31)21-17-5-3-2-4-6-18(17)26-27-21/h7-8,13-15H,2-6,9-12H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 436.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 154862512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).