piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

C25H25N3O3 — CID 25353337

IUPACpiperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESO=C([C@H]1CN(C(=O)c2cccc(-n3cccc3)c2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C25H25N3O3/c29-24(19-9-8-10-20(17-19)26-13-6-7-14-26)28-18-23(25(30)27-15-4-1-5-16-27)31-22-12-3-2-11-21(22)28/h2-3,6-14,17,23H,1,4-5,15-16,18H2/t23-/m1/s1
InChIKeyATUKLLBRNGPZKX-HSZRJFAPSA-N
MW415.49 g/mol
LogP3.90
Rot. Bonds3

About piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (PubChem CID 25353337) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
PubChem CID25353337
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namepiperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESO=C([C@H]1CN(C(=O)c2cccc(-n3cccc3)c2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C25H25N3O3/c29-24(19-9-8-10-20(17-19)26-13-6-7-14-26)28-18-23(25(30)27-15-4-1-5-16-27)31-22-12-3-2-11-21(22)28/h2-3,6-14,17,23H,1,4-5,15-16,18H2/t23-/m1/s1
InChIKeyATUKLLBRNGPZKX-HSZRJFAPSA-N
XLogP3.90
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944834
[(2S)-4-(3-fluoro-4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8945061
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704
[4-(imidazo[1,5-a]pyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 167879033
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
piperidin-1-yl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 17466523
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
piperidin-1-yl-[(2R)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8944893
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The IUPAC name of piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (CID 25353337) is piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The canonical SMILES for piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is O=C([C@H]1CN(C(=O)c2cccc(-n3cccc3)c2)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The InChIKey is ATUKLLBRNGPZKX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-24(19-9-8-10-20(17-19)26-13-6-7-14-26)28-18-23(25(30)27-15-4-1-5-16-27)31-22-12-3-2-11-21(22)28/h2-3,6-14,17,23H,1,4-5,15-16,18H2/t23-/m1/s1.
What are the key properties of piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone has a molecular weight of 415.49 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is sourced from PubChem (CID 25353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).