7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one

C25H23NO3 — CID 3565157

IUPAC7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
SMILESCc1c2c(cc3c1oc(=O)c1ccccc13)CN(CC(C)c1ccccc1)CO2
InChIInChI=1S/C25H23NO3/c1-16(18-8-4-3-5-9-18)13-26-14-19-12-22-20-10-6-7-11-21(20)25(27)29-24(22)17(2)23(19)28-15-26/h3-12,16H,13-15H2,1-2H3
InChIKeyCKEMGGRMAJNXHM-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.21
Rot. Bonds3

About 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one

7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one (PubChem CID 3565157) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one.

Molecular Properties

Compound Name7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
PubChem CID3565157
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
SMILESCc1c2c(cc3c1oc(=O)c1ccccc13)CN(CC(C)c1ccccc1)CO2
InChIInChI=1S/C25H23NO3/c1-16(18-8-4-3-5-9-18)13-26-14-19-12-22-20-10-6-7-11-21(20)25(27)29-24(22)17(2)23(19)28-15-26/h3-12,16H,13-15H2,1-2H3
InChIKeyCKEMGGRMAJNXHM-UHFFFAOYSA-N
XLogP5.21
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The IUPAC name of 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one (CID 3565157) is 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one.
What is the SMILES notation for 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The canonical SMILES for 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one is Cc1c2c(cc3c1oc(=O)c1ccccc13)CN(CC(C)c1ccccc1)CO2.
What is the InChIKey of 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
The InChIKey is CKEMGGRMAJNXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-16(18-8-4-3-5-9-18)13-26-14-19-12-22-20-10-6-7-11-21(20)25(27)29-24(22)17(2)23(19)28-15-26/h3-12,16H,13-15H2,1-2H3.
What are the key properties of 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one?
7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one has a molecular weight of 385.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one is sourced from PubChem (CID 3565157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).