3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile

C23H19FN2OS2 — CID 11223971

IUPAC3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESCC(C)C1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C23H19FN2OS2/c1-14(2)23(21-4-3-7-29-21)19-11-16(5-6-20(19)26-22(28)13-27-23)17-8-15(12-25)9-18(24)10-17/h3-11,14H,13H2,1-2H3,(H,26,28)
InChIKeyMQKFQQKZVWPIOR-UHFFFAOYSA-N
MW422.55 g/mol
LogP6.09
Rot. Bonds3

About 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile

3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (PubChem CID 11223971) has the molecular formula C23H19FN2OS2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
PubChem CID11223971
Molecular FormulaC23H19FN2OS2
Molecular Weight422.55 g/mol
Exact Mass422.09
IUPAC Name3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESCC(C)C1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C23H19FN2OS2/c1-14(2)23(21-4-3-7-29-21)19-11-16(5-6-20(19)26-22(28)13-27-23)17-8-15(12-25)9-18(24)10-17/h3-11,14H,13H2,1-2H3,(H,26,28)
InChIKeyMQKFQQKZVWPIOR-UHFFFAOYSA-N
XLogP6.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9904429
3-(5-Ethyl-2-oxo-5-thien-3-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 11246330
3-Fluoro-5-(5-isopropyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile
CID 11315741
3-Fluoro-5-(2-oxo-5,5-dithien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile
CID 11464996
4-(2,2,4,4-Tetramethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435593
3-(5-Ethyl-2-oxo-5-thiophen-2-yl-1,2,3,5-tetrahydro-benzo[e][1,4]oxazepin-7-yl)-5-fluoro-benzonitrile
CID 44585548
4-(5-Ethyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)thiophene-2-carbonitrile
CID 44585552
3-(4,4-Dimethyl-2-thiophen-2-yl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluoro-benzonitrile
CID 44378690
3-Fluoro-5-(5-methyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile
CID 11164830
5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one
CID 11165576
5-(5-Ethyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile
CID 11269365
2-Fluoro-5-(5-methyl-2-oxo-5-thien-2-yl-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)benzonitrile
CID 11280383

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (CID 11223971) is 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is CC(C)C1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The InChIKey is MQKFQQKZVWPIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS2/c1-14(2)23(21-4-3-7-29-21)19-11-16(5-6-20(19)26-22(28)13-27-23)17-8-15(12-25)9-18(24)10-17/h3-11,14H,13H2,1-2H3,(H,26,28).
What are the key properties of 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile has a molecular weight of 422.55 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(5-propan-2-yl-2-sulfanylidene-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is sourced from PubChem (CID 11223971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).