1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione

C18H19NO3S — CID 125137413

IUPAC1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESC[C@H]1COc2ccccc2CN1C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H19NO3S/c1-13-12-22-16-6-3-2-5-14(16)11-19(13)18(21)9-8-15(20)17-7-4-10-23-17/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m0/s1
InChIKeyRHADSGHKMVTTLQ-ZDUSSCGKSA-N
MW329.42 g/mol
LogP3.52
Rot. Bonds4

About 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 125137413) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID125137413
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESC[C@H]1COc2ccccc2CN1C(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H19NO3S/c1-13-12-22-16-6-3-2-5-14(16)11-19(13)18(21)9-8-15(20)17-7-4-10-23-17/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m0/s1
InChIKeyRHADSGHKMVTTLQ-ZDUSSCGKSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
CID 136522412
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 71993259
N-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyridine-2-carboxamide
CID 167757239
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808107
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
(2R)-1-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 125140997
2-bromo-1-[(3R)-3-methyl-3,5-dihydro-2H-thieno[3,2-f][1,4]oxazepin-4-yl]ethanone
CID 146205442
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119648537

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 125137413) is 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione is C[C@H]1COc2ccccc2CN1C(=O)CCC(=O)c1cccs1.
What is the InChIKey of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is RHADSGHKMVTTLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-12-22-16-6-3-2-5-14(16)11-19(13)18(21)9-8-15(20)17-7-4-10-23-17/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 329.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 125137413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).