(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one

C19H17NO4 — CID 97318938

IUPAC(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
SMILESC[C@H]1COc2ccccc2N1C(=O)[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H17NO4/c1-12-11-23-16-9-5-4-8-15(16)20(12)18(21)17-10-13-6-2-3-7-14(13)19(22)24-17/h2-9,12,17H,10-11H2,1H3/t12-,17+/m0/s1
InChIKeyUXNBJKYZQFESMI-YVEFUNNKSA-N
MW323.35 g/mol
LogP2.58
Rot. Bonds1

About (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one

(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 97318938) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID97318938
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
SMILESC[C@H]1COc2ccccc2N1C(=O)[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H17NO4/c1-12-11-23-16-9-5-4-8-15(16)20(12)18(21)17-10-13-6-2-3-7-14(13)19(22)24-17/h2-9,12,17H,10-11H2,1H3/t12-,17+/m0/s1
InChIKeyUXNBJKYZQFESMI-YVEFUNNKSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

(3R)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318937
(3S)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318935
2,3-dihydro-1-benzofuran-2-yl-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 51229050
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110729541
(2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911811
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407027
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407029
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
CID 96519804

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one (CID 97318938) is (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one is C[C@H]1COc2ccccc2N1C(=O)[C@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is UXNBJKYZQFESMI-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-11-23-16-9-5-4-8-15(16)20(12)18(21)17-10-13-6-2-3-7-14(13)19(22)24-17/h2-9,12,17H,10-11H2,1H3/t12-,17+/m0/s1.
What are the key properties of (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one?
(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 323.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 97318938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).