(2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C21H24N2O3 — CID 155073034

IUPAC(2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C(Nc1cccc(OC(C)C)c1)c1cccc2c1O[C@@H](C)CC(=O)N2
InChIInChI=1S/C21H24N2O3/c1-13(2)25-17-8-5-7-16(12-17)22-15(4)18-9-6-10-19-21(18)26-14(3)11-20(24)23-19/h5-10,12-14,22H,4,11H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyRJNZNADVOFKCCW-AWEZNQCLSA-N
MW352.43 g/mol
LogP4.67
Rot. Bonds5

About (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 155073034) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID155073034
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C(Nc1cccc(OC(C)C)c1)c1cccc2c1O[C@@H](C)CC(=O)N2
InChIInChI=1S/C21H24N2O3/c1-13(2)25-17-8-5-7-16(12-17)22-15(4)18-9-6-10-19-21(18)26-14(3)11-20(24)23-19/h5-10,12-14,22H,4,11H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyRJNZNADVOFKCCW-AWEZNQCLSA-N
XLogP4.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 121278040
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CID 121277955
N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701603
(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
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CID 17154760
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CID 82044662
2-amino-N-(3-propan-2-yloxyphenyl)acetamide
CID 39242033
2-oxo-N-(3-phenoxyphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 75835575
(2R)-9-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 121271715
1-(3-fluorophenyl)-3-(3-propan-2-yloxyphenyl)urea
CID 11716200
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
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4-amino-N-(3-propan-2-yloxyphenyl)butanamide
CID 92930679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 155073034) is (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C=C(Nc1cccc(OC(C)C)c1)c1cccc2c1O[C@@H](C)CC(=O)N2.
What is the InChIKey of (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is RJNZNADVOFKCCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(2)25-17-8-5-7-16(12-17)22-15(4)18-9-6-10-19-21(18)26-14(3)11-20(24)23-19/h5-10,12-14,22H,4,11H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 352.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-9-[1-(3-propan-2-yloxyanilino)ethenyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 155073034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).