1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C18H19NO3 — CID 101377126

IUPAC1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1ccc2c(c1)N(C(C)=O)[C@@H](Cc1ccccc1)CO2
InChIInChI=1S/C18H19NO3/c1-13(20)19-15(10-14-6-4-3-5-7-14)12-22-18-9-8-16(21-2)11-17(18)19/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1
InChIKeyPDLIPOUHCVQSMZ-HNNXBMFYSA-N
MW297.35 g/mol
LogP3.05
Rot. Bonds3

About 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 101377126) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID101377126
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1ccc2c(c1)N(C(C)=O)[C@@H](Cc1ccccc1)CO2
InChIInChI=1S/C18H19NO3/c1-13(20)19-15(10-14-6-4-3-5-7-14)12-22-18-9-8-16(21-2)11-17(18)19/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1
InChIKeyPDLIPOUHCVQSMZ-HNNXBMFYSA-N
XLogP3.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 101377131
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
1-(6-methoxy-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
CID 132516430
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
(4R)-4-benzyl-3-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 71287812
1-[(3R)-3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 11209324
2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 40560566
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4R)-4-benzyl-3-[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69073753
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 101377126) is 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is COc1ccc2c(c1)N(C(C)=O)[C@@H](Cc1ccccc1)CO2.
What is the InChIKey of 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is PDLIPOUHCVQSMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(20)19-15(10-14-6-4-3-5-7-14)12-22-18-9-8-16(21-2)11-17(18)19/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 297.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 101377126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).