[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

C23H26N2O3 — CID 8944834

IUPAC[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1C
InChIInChI=1S/C23H26N2O3/c1-16-10-11-18(14-17(16)2)22(26)25-15-21(23(27)24-12-6-3-7-13-24)28-20-9-5-4-8-19(20)25/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3/t21-/m0/s1
InChIKeyKRALSYOYGQZPND-NRFANRHFSA-N
MW378.47 g/mol
LogP3.72
Rot. Bonds2

About [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone

[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (PubChem CID 8944834) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
PubChem CID8944834
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1C
InChIInChI=1S/C23H26N2O3/c1-16-10-11-18(14-17(16)2)22(26)25-15-21(23(27)24-12-6-3-7-13-24)28-20-9-5-4-8-19(20)25/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3/t21-/m0/s1
InChIKeyKRALSYOYGQZPND-NRFANRHFSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[(2R)-4-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944843
[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8945061
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944847
[(2R)-4-(4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 9246660
piperidin-1-yl-[(2S)-4-[4-(propan-2-yloxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8945068
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone (CID 8944834) is [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is Cc1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1C.
What is the InChIKey of [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is KRALSYOYGQZPND-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-10-11-18(14-17(16)2)22(26)25-15-21(23(27)24-12-6-3-7-13-24)28-20-9-5-4-8-19(20)25/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3/t21-/m0/s1.
What are the key properties of [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone?
[(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 378.47 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 8944834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).