(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C25H20N2O5 — CID 25396823

IUPAC(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)cc2NC1=O
InChIInChI=1S/C25H20N2O5/c1-14-23(28)27-20-13-18(8-10-21(20)31-14)26-24(29)16-7-9-19-17(11-16)12-22(32-25(19)30)15-5-3-2-4-6-15/h2-11,13-14,22H,12H2,1H3,(H,26,29)(H,27,28)/t14-,22+/m1/s1
InChIKeyWJLQMVJVGGWDED-PEBXRYMYSA-N
MW428.44 g/mol
LogP4.11
Rot. Bonds3

About (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 25396823) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID25396823
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)cc2NC1=O
InChIInChI=1S/C25H20N2O5/c1-14-23(28)27-20-13-18(8-10-21(20)31-14)26-24(29)16-7-9-19-17(11-16)12-22(32-25(19)30)15-5-3-2-4-6-15/h2-11,13-14,22H,12H2,1H3,(H,26,29)(H,27,28)/t14-,22+/m1/s1
InChIKeyWJLQMVJVGGWDED-PEBXRYMYSA-N
XLogP4.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 166187306
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 9145088
1-oxo-3-phenyl-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 4974011
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 25396823) is (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is C[C@H]1Oc2ccc(NC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)cc2NC1=O.
What is the InChIKey of (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is WJLQMVJVGGWDED-PEBXRYMYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-14-23(28)27-20-13-18(8-10-21(20)31-14)26-24(29)16-7-9-19-17(11-16)12-22(32-25(19)30)15-5-3-2-4-6-15/h2-11,13-14,22H,12H2,1H3,(H,26,29)(H,27,28)/t14-,22+/m1/s1.
What are the key properties of (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 25396823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).