6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine

C40H44N4O4 — CID 130471659

IUPAC6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc3c(c1)CN(CC1CCC(CN4COc5ccc(N6COc7ccccc7C6)cc5C4)CC1)CO3)CO2
InChIInChI=1S/C40H44N4O4/c1-3-7-37-31(5-1)23-43(27-47-37)35-13-15-39-33(17-35)21-41(25-45-39)19-29-9-11-30(12-10-29)20-42-22-34-18-36(14-16-40(34)46-26-42)44-24-32-6-2-4-8-38(32)48-28-44/h1-8,13-18,29-30H,9-12,19-28H2
InChIKeyCQRKHLZMPPIWMC-UHFFFAOYSA-N
MW644.82 g/mol
LogP7.21
Rot. Bonds6

About 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine

6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 130471659) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID130471659
Molecular FormulaC40H44N4O4
Molecular Weight644.82 g/mol
Exact Mass644.34
IUPAC Name6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc3c(c1)CN(CC1CCC(CN4COc5ccc(N6COc7ccccc7C6)cc5C4)CC1)CO3)CO2
InChIInChI=1S/C40H44N4O4/c1-3-7-37-31(5-1)23-43(27-47-37)35-13-15-39-33(17-35)21-41(25-45-39)19-29-9-11-30(12-10-29)20-42-22-34-18-36(14-16-40(34)46-26-42)44-24-32-6-2-4-8-38(32)48-28-44/h1-8,13-18,29-30H,9-12,19-28H2
InChIKeyCQRKHLZMPPIWMC-UHFFFAOYSA-N
XLogP7.21
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine (CID 130471659) is 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine is c1ccc2c(c1)CN(c1ccc3c(c1)CN(CC1CCC(CN4COc5ccc(N6COc7ccccc7C6)cc5C4)CC1)CO3)CO2.
What is the InChIKey of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is CQRKHLZMPPIWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-3-7-37-31(5-1)23-43(27-47-37)35-13-15-39-33(17-35)21-41(25-45-39)19-29-9-11-30(12-10-29)20-42-22-34-18-36(14-16-40(34)46-26-42)44-24-32-6-2-4-8-38(32)48-28-44/h1-8,13-18,29-30H,9-12,19-28H2.
What are the key properties of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine?
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 644.82 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[[4-[[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]cyclohexyl]methyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 130471659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).