3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine

C32H28N2O2 — CID 139315341

IUPAC3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine
SMILESc1ccc2c3c(ccc2c1)CN(Cc1ccc(CN2COc4c(ccc5ccccc45)C2)cc1)CO3
InChIInChI=1S/C32H28N2O2/c1-3-7-29-25(5-1)13-15-27-19-33(21-35-31(27)29)17-23-9-11-24(12-10-23)18-34-20-28-16-14-26-6-2-4-8-30(26)32(28)36-22-34/h1-16H,17-22H2
InChIKeyZQRLMCAQBSKZGM-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.70
Rot. Bonds4

About 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine

3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine (PubChem CID 139315341) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine.

Molecular Properties

Compound Name3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine
PubChem CID139315341
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine
SMILESc1ccc2c3c(ccc2c1)CN(Cc1ccc(CN2COc4c(ccc5ccccc45)C2)cc1)CO3
InChIInChI=1S/C32H28N2O2/c1-3-7-29-25(5-1)13-15-27-19-33(21-35-31(27)29)17-23-9-11-24(12-10-23)18-34-20-28-16-14-26-6-2-4-8-30(26)32(28)36-22-34/h1-16H,17-22H2
InChIKeyZQRLMCAQBSKZGM-UHFFFAOYSA-N
XLogP6.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
The IUPAC name of 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine (CID 139315341) is 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine.
What is the SMILES notation for 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
The canonical SMILES for 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine is c1ccc2c3c(ccc2c1)CN(Cc1ccc(CN2COc4c(ccc5ccccc45)C2)cc1)CO3.
What is the InChIKey of 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
The InChIKey is ZQRLMCAQBSKZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2/c1-3-7-29-25(5-1)13-15-27-19-33(21-35-31(27)29)17-23-9-11-24(12-10-23)18-34-20-28-16-14-26-6-2-4-8-30(26)32(28)36-22-34/h1-16H,17-22H2.
What are the key properties of 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine has a molecular weight of 472.59 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-ylmethyl)phenyl]methyl]-2,4-dihydrobenzo[h][1,3]benzoxazine is sourced from PubChem (CID 139315341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).