3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one

C30H28N2O5 — CID 154835449

IUPAC3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CC(C(=O)N4CCCCC4)Oc4ccccc43)ccc21
InChIInChI=1S/C30H28N2O5/c33-28(21-13-14-23-22(17-21)18-26(37-30(23)35)20-9-3-1-4-10-20)32-19-27(29(34)31-15-7-2-8-16-31)36-25-12-6-5-11-24(25)32/h1,3-6,9-14,17,26-27H,2,7-8,15-16,18-19H2
InChIKeyVBRDVLBMKQLHFY-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.56
Rot. Bonds3

About 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one

3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 154835449) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID154835449
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CC(C(=O)N4CCCCC4)Oc4ccccc43)ccc21
InChIInChI=1S/C30H28N2O5/c33-28(21-13-14-23-22(17-21)18-26(37-30(23)35)20-9-3-1-4-10-20)32-19-27(29(34)31-15-7-2-8-16-31)36-25-12-6-5-11-24(25)32/h1,3-6,9-14,17,26-27H,2,7-8,15-16,18-19H2
InChIKeyVBRDVLBMKQLHFY-UHFFFAOYSA-N
XLogP4.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

(2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40988010
(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
CID 41360286
6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
CID 17401516
[(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
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
[(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
N-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-3-yl]acetamide
CID 78892018
[(2S)-4-[4-(methoxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944905
6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 18157600
N-cyclohexyl-4-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperazine-1-carboxamide
CID 166183686

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one (CID 154835449) is 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one is O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CC(C(=O)N4CCCCC4)Oc4ccccc43)ccc21.
What is the InChIKey of 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is VBRDVLBMKQLHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c33-28(21-13-14-23-22(17-21)18-26(37-30(23)35)20-9-3-1-4-10-20)32-19-27(29(34)31-15-7-2-8-16-31)36-25-12-6-5-11-24(25)32/h1,3-6,9-14,17,26-27H,2,7-8,15-16,18-19H2.
What are the key properties of 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 496.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 154835449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).