6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one

C27H22N2O3 — CID 154838857

IUPAC6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCn4c(cc5ccccc54)C3)ccc21
InChIInChI=1S/C27H22N2O3/c30-26(28-12-13-29-22(17-28)15-19-8-4-5-9-24(19)29)20-10-11-23-21(14-20)16-25(32-27(23)31)18-6-2-1-3-7-18/h1-11,14-15,25H,12-13,16-17H2
InChIKeyBTQSJXHLUAADMW-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.75
Rot. Bonds2

About 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one

6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 154838857) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID154838857
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCn4c(cc5ccccc54)C3)ccc21
InChIInChI=1S/C27H22N2O3/c30-26(28-12-13-29-22(17-28)15-19-8-4-5-9-24(19)29)20-10-11-23-21(14-20)16-25(32-27(23)31)18-6-2-1-3-7-18/h1-11,14-15,25H,12-13,16-17H2
InChIKeyBTQSJXHLUAADMW-UHFFFAOYSA-N
XLogP4.75
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

(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
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-(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
N-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-3-yl]acetamide
CID 78892018
3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 69422557
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
3-phenyl-6-(spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carbonyl)-3,4-dihydroisochromen-1-one
CID 154838480
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one (CID 154838857) is 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one is O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCn4c(cc5ccccc54)C3)ccc21.
What is the InChIKey of 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is BTQSJXHLUAADMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-26(28-12-13-29-22(17-28)15-19-8-4-5-9-24(19)29)20-10-11-23-21(14-20)16-25(32-27(23)31)18-6-2-1-3-7-18/h1-11,14-15,25H,12-13,16-17H2.
What are the key properties of 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one?
6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 422.48 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 154838857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).