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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine

C38H40N4O4 — CID 130471664

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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc3c(c1)CN(C1CCC(N4COc5ccc(N6COc7ccccc7C6)cc5C4)CC1)CO3)CO2
InChIInChI=1S/C38H40N4O4/c1-3-7-35-27(5-1)19-41(25-43-35)33-13-15-37-29(17-33)21-39(23-45-37)31-9-11-32(12-10-31)40-22-30-18-34(14-16-38(30)46-24-40)42-20-28-6-2-4-8-36(28)44-26-42/h1-8,13-18,31-32H,9-12,19-26H2
InChIKeyNHWQBKWCEQUHRP-UHFFFAOYSA-N
MW616.76 g/mol
LogP6.71
Rot. Bonds4

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]cyclohexyl]-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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 130471664) has the molecular formula C38H40N4O4 and a molecular weight of 616.76 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]cyclohexyl]-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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID130471664
Molecular FormulaC38H40N4O4
Molecular Weight616.76 g/mol
Exact Mass616.30
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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc3c(c1)CN(C1CCC(N4COc5ccc(N6COc7ccccc7C6)cc5C4)CC1)CO3)CO2
InChIInChI=1S/C38H40N4O4/c1-3-7-35-27(5-1)19-41(25-43-35)33-13-15-37-29(17-33)21-39(23-45-37)31-9-11-32(12-10-31)40-22-30-18-34(14-16-38(30)46-24-40)42-20-28-6-2-4-8-36(28)44-26-42/h1-8,13-18,31-32H,9-12,19-26H2
InChIKeyNHWQBKWCEQUHRP-UHFFFAOYSA-N
XLogP6.71
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.71
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]cyclohexyl]-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]cyclohexyl]-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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine (CID 130471664) 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]cyclohexyl]-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]cyclohexyl]-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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine is c1ccc2c(c1)CN(c1ccc3c(c1)CN(C1CCC(N4COc5ccc(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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is NHWQBKWCEQUHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-3-7-35-27(5-1)19-41(25-43-35)33-13-15-37-29(17-33)21-39(23-45-37)31-9-11-32(12-10-31)40-22-30-18-34(14-16-38(30)46-24-40)42-20-28-6-2-4-8-36(28)44-26-42/h1-8,13-18,31-32H,9-12,19-26H2.
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]cyclohexyl]-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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 616.76 g/mol, XLogP of 6.71, 4 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]cyclohexyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 130471664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).