4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one

C23H26N2O3 — CID 18094567

IUPAC4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCCN1CC(CN(C)Cc2cc(=O)oc3cc(C)ccc23)Oc2ccccc21
InChIInChI=1S/C23H26N2O3/c1-4-25-15-18(27-21-8-6-5-7-20(21)25)14-24(3)13-17-12-23(26)28-22-11-16(2)9-10-19(17)22/h5-12,18H,4,13-15H2,1-3H3
InChIKeyIZQDZAHDMXBNJJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.82
Rot. Bonds5

About 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one

4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one (PubChem CID 18094567) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one
PubChem CID18094567
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCCN1CC(CN(C)Cc2cc(=O)oc3cc(C)ccc23)Oc2ccccc21
InChIInChI=1S/C23H26N2O3/c1-4-25-15-18(27-21-8-6-5-7-20(21)25)14-24(3)13-17-12-23(26)28-22-11-16(2)9-10-19(17)22/h5-12,18H,4,13-15H2,1-3H3
InChIKeyIZQDZAHDMXBNJJ-UHFFFAOYSA-N
XLogP3.82
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one (CID 18094567) is 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one is CCN1CC(CN(C)Cc2cc(=O)oc3cc(C)ccc23)Oc2ccccc21.
What is the InChIKey of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The InChIKey is IZQDZAHDMXBNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-25-15-18(27-21-8-6-5-7-20(21)25)14-24(3)13-17-12-23(26)28-22-11-16(2)9-10-19(17)22/h5-12,18H,4,13-15H2,1-3H3.
What are the key properties of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one?
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 18094567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).