6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one

C25H26N2O5 — CID 26388023

IUPAC6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)c2cc1C
InChIInChI=1S/C25H26N2O5/c1-16-11-19-18(13-24(28)32-22(19)12-17(16)2)14-27-15-23(25(29)26-7-9-30-10-8-26)31-21-6-4-3-5-20(21)27/h3-6,11-13,23H,7-10,14-15H2,1-2H3/t23-/m1/s1
InChIKeyJQEQAULKUOQEGS-HSZRJFAPSA-N
MW434.49 g/mol
LogP3.04
Rot. Bonds3

About 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one

6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one (PubChem CID 26388023) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one
PubChem CID26388023
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)c2cc1C
InChIInChI=1S/C25H26N2O5/c1-16-11-19-18(13-24(28)32-22(19)12-17(16)2)14-27-15-23(25(29)26-7-9-30-10-8-26)31-21-6-4-3-5-20(21)27/h3-6,11-13,23H,7-10,14-15H2,1-2H3/t23-/m1/s1
InChIKeyJQEQAULKUOQEGS-HSZRJFAPSA-N
XLogP3.04
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one (CID 26388023) is 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one?
The InChIKey is JQEQAULKUOQEGS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-16-11-19-18(13-24(28)32-22(19)12-17(16)2)14-27-15-23(25(29)26-7-9-30-10-8-26)31-21-6-4-3-5-20(21)27/h3-6,11-13,23H,7-10,14-15H2,1-2H3/t23-/m1/s1.
What are the key properties of 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one?
6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one has a molecular weight of 434.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one is sourced from PubChem (CID 26388023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).