(2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H22N2O5 — CID 37009498

IUPAC(2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c2ccccc2O1
InChIInChI=1S/C27H22N2O5/c1-16-23(30)18-11-8-12-19(25(18)34-24(16)17-9-4-3-5-10-17)27(32)29-15-22(26(31)28-2)33-21-14-7-6-13-20(21)29/h3-14,22H,15H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyMCBGXFVYLCXADI-JOCHJYFZSA-N
MW454.48 g/mol
LogP3.92
Rot. Bonds3

About (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 37009498) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID37009498
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name(2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c2ccccc2O1
InChIInChI=1S/C27H22N2O5/c1-16-23(30)18-11-8-12-19(25(18)34-24(16)17-9-4-3-5-10-17)27(32)29-15-22(26(31)28-2)33-21-14-7-6-13-20(21)29/h3-14,22H,15H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyMCBGXFVYLCXADI-JOCHJYFZSA-N
XLogP3.92
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 37009498) is (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)c2ccccc2O1.
What is the InChIKey of (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MCBGXFVYLCXADI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-16-23(30)18-11-8-12-19(25(18)34-24(16)17-9-4-3-5-10-17)27(32)29-15-22(26(31)28-2)33-21-14-7-6-13-20(21)29/h3-14,22H,15H2,1-2H3,(H,28,31)/t22-/m1/s1.
What are the key properties of (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 37009498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).