4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C23H25N2O4+ — CID 7645092

IUPAC4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(C[NH+]2CCOCC2)cc1)C3
InChIInChI=1S/C23H24N2O4/c1-16-12-22(26)29-23-19(16)6-7-21-20(23)14-25(15-28-21)18-4-2-17(3-5-18)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13-15H2,1H3/p+1
InChIKeyRJKJEGURLWQHPL-UHFFFAOYSA-O
MW393.46 g/mol
LogP1.87
Rot. Bonds3

About 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 7645092) has the molecular formula C23H25N2O4+ and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID7645092
Molecular FormulaC23H25N2O4+
Molecular Weight393.46 g/mol
Exact Mass393.18
IUPAC Name4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(C[NH+]2CCOCC2)cc1)C3
InChIInChI=1S/C23H24N2O4/c1-16-12-22(26)29-23-19(16)6-7-21-20(23)14-25(15-28-21)18-4-2-17(3-5-18)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13-15H2,1H3/p+1
InChIKeyRJKJEGURLWQHPL-UHFFFAOYSA-O
XLogP1.87
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 7645092) is 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(C[NH+]2CCOCC2)cc1)C3.
What is the InChIKey of 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is RJKJEGURLWQHPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O4/c1-16-12-22(26)29-23-19(16)6-7-21-20(23)14-25(15-28-21)18-4-2-17(3-5-18)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13-15H2,1H3/p+1.
What are the key properties of 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 393.46 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 7645092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).