(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one

C18H17NO4 — CID 1431627

IUPAC(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](C)O2
InChIInChI=1S/C18H17NO4/c1-11-3-5-15-14(7-11)19(18(20)12(2)23-15)9-13-4-6-16-17(8-13)22-10-21-16/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDFUNVKLNXLHMQJ-LBPRGKRZSA-N
MW311.34 g/mol
LogP3.04
Rot. Bonds2

About (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one

(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 1431627) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID1431627
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](C)O2
InChIInChI=1S/C18H17NO4/c1-11-3-5-15-14(7-11)19(18(20)12(2)23-15)9-13-4-6-16-17(8-13)22-10-21-16/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDFUNVKLNXLHMQJ-LBPRGKRZSA-N
XLogP3.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-(1,3-benzodioxol-5-ylmethyl)-2,7-dimethyl-1,4-benzothiazin-3-one
CID 126471739
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 170748360
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one (CID 1431627) is (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](C)O2.
What is the InChIKey of (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is DFUNVKLNXLHMQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-3-5-15-14(7-11)19(18(20)12(2)23-15)9-13-4-6-16-17(8-13)22-10-21-16/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 311.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).