6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine

C31H29NO2 — CID 12056797

IUPAC6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine
SMILESCC(C)CC1Oc2ccccc2C2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12
InChIInChI=1S/C31H29NO2/c1-22(2)21-29-32-27-19-11-10-18-26(27)31(23-13-5-3-6-14-23,24-15-7-4-8-16-24)34-30(32)25-17-9-12-20-28(25)33-29/h3-20,22,29-30H,21H2,1-2H3
InChIKeyKMNLGDPHNNPIAN-UHFFFAOYSA-N
MW447.58 g/mol
LogP7.28
Rot. Bonds4

About 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine

6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine (PubChem CID 12056797) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine.

Molecular Properties

Compound Name6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine
PubChem CID12056797
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Name6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine
SMILESCC(C)CC1Oc2ccccc2C2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12
InChIInChI=1S/C31H29NO2/c1-22(2)21-29-32-27-19-11-10-18-26(27)31(23-13-5-3-6-14-23,24-15-7-4-8-16-24)34-30(32)25-17-9-12-20-28(25)33-29/h3-20,22,29-30H,21H2,1-2H3
InChIKeyKMNLGDPHNNPIAN-UHFFFAOYSA-N
XLogP7.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine?
The IUPAC name of 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine (CID 12056797) is 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine.
What is the SMILES notation for 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine?
The canonical SMILES for 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine is CC(C)CC1Oc2ccccc2C2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12.
What is the InChIKey of 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine?
The InChIKey is KMNLGDPHNNPIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO2/c1-22(2)21-29-32-27-19-11-10-18-26(27)31(23-13-5-3-6-14-23,24-15-7-4-8-16-24)34-30(32)25-17-9-12-20-28(25)33-29/h3-20,22,29-30H,21H2,1-2H3.
What are the key properties of 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine?
6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine has a molecular weight of 447.58 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine is sourced from PubChem (CID 12056797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).