(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one

C21H21NO3 — CID 41360286

IUPAC(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H21NO3/c23-20(22-11-5-2-6-12-22)16-9-10-18-17(13-16)14-19(25-21(18)24)15-7-3-1-4-8-15/h1,3-4,7-10,13,19H,2,5-6,11-12,14H2/t19-/m0/s1
InChIKeyFXUIQJPNWZEORU-IBGZPJMESA-N
MW335.40 g/mol
LogP3.77
Rot. Bonds2

About (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one

(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one (PubChem CID 41360286) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
PubChem CID41360286
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H21NO3/c23-20(22-11-5-2-6-12-22)16-9-10-18-17(13-16)14-19(25-21(18)24)15-7-3-1-4-8-15/h1,3-4,7-10,13,19H,2,5-6,11-12,14H2/t19-/m0/s1
InChIKeyFXUIQJPNWZEORU-IBGZPJMESA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
CID 17401516
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
N-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-3-yl]acetamide
CID 78892018
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
CID 37443338
N-cyclopropyl-2-[4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazin-1-yl]acetamide
CID 40803963
3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167748283
6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 154838857
3-phenyl-6-(spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carbonyl)-3,4-dihydroisochromen-1-one
CID 154838480
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one (CID 41360286) is (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one is O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCCCC3)ccc21.
What is the InChIKey of (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one?
The InChIKey is FXUIQJPNWZEORU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO3/c23-20(22-11-5-2-6-12-22)16-9-10-18-17(13-16)14-19(25-21(18)24)15-7-3-1-4-8-15/h1,3-4,7-10,13,19H,2,5-6,11-12,14H2/t19-/m0/s1.
What are the key properties of (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one?
(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one has a molecular weight of 335.40 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 41360286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).