3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline

C38H53N3O — CID 158196876

IUPAC3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline
SMILESCC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)NCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/2C9H7N.C8H9NO.3C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;3*1-4(2)3/h2*1-7H;1-4,9H,5-6H2;3*4H,1-3H3
InChIKeyGALDPAPMSVCVAM-UHFFFAOYSA-N
MW567.86 g/mol
LogP10.95
Rot. Bonds

About 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline

3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline (PubChem CID 158196876) has the molecular formula C38H53N3O and a molecular weight of 567.86 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline
PubChem CID158196876
Molecular FormulaC38H53N3O
Molecular Weight567.86 g/mol
Exact Mass567.42
IUPAC Name3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline
SMILESCC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)NCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/2C9H7N.C8H9NO.3C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;3*1-4(2)3/h2*1-7H;1-4,9H,5-6H2;3*4H,1-3H3
InChIKeyGALDPAPMSVCVAM-UHFFFAOYSA-N
XLogP10.95
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline (CID 158196876) is 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline is CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)NCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline?
The InChIKey is GALDPAPMSVCVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C8H9NO.3C4H10/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;3*1-4(2)3/h2*1-7H;1-4,9H,5-6H2;3*4H,1-3H3.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline?
3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline has a molecular weight of 567.86 g/mol, XLogP of 10.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazine;isoquinoline;tris(2-methylpropane);quinoline is sourced from PubChem (CID 158196876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).