3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one

C26H20N2O3 — CID 58711512

IUPAC3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one
SMILESCN1CCC(c2ccccc2)c2cc3cc(-c4nc5ccccc5o4)c(=O)oc3cc21
InChIInChI=1S/C26H20N2O3/c1-28-12-11-18(16-7-3-2-4-8-16)19-13-17-14-20(26(29)31-24(17)15-22(19)28)25-27-21-9-5-6-10-23(21)30-25/h2-10,13-15,18H,11-12H2,1H3
InChIKeyILEDQRVMMOSQFG-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.57
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one

3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one (PubChem CID 58711512) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one
PubChem CID58711512
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one
SMILESCN1CCC(c2ccccc2)c2cc3cc(-c4nc5ccccc5o4)c(=O)oc3cc21
InChIInChI=1S/C26H20N2O3/c1-28-12-11-18(16-7-3-2-4-8-16)19-13-17-14-20(26(29)31-24(17)15-22(19)28)25-27-21-9-5-6-10-23(21)30-25/h2-10,13-15,18H,11-12H2,1H3
InChIKeyILEDQRVMMOSQFG-UHFFFAOYSA-N
XLogP5.57
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one (CID 58711512) is 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one is CN1CCC(c2ccccc2)c2cc3cc(-c4nc5ccccc5o4)c(=O)oc3cc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one?
The InChIKey is ILEDQRVMMOSQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-28-12-11-18(16-7-3-2-4-8-16)19-13-17-14-20(26(29)31-24(17)15-22(19)28)25-27-21-9-5-6-10-23(21)30-25/h2-10,13-15,18H,11-12H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one?
3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one has a molecular weight of 408.46 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-9-methyl-6-phenyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one is sourced from PubChem (CID 58711512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).