(E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one

C22H19ClFN5O2S — CID 167004969

IUPAC(E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one
SMILESCN1C(=S)[C@@H](/C=C/CC(=O)c2ncn(Cc3ccccc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C22H19ClFN5O2S/c1-28-21-19(9-16(23)10-25-21)31-12-15(22(28)32)6-4-8-18(30)20-26-13-29(27-20)11-14-5-2-3-7-17(14)24/h2-7,9-10,13,15H,8,11-12H2,1H3/b6-4+/t15-/m0/s1
InChIKeyOFCDNGRTDJTOHJ-DRDHIDPGSA-N
MW471.95 g/mol
LogP4.12
Rot. Bonds6

About (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one

(E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one (PubChem CID 167004969) has the molecular formula C22H19ClFN5O2S and a molecular weight of 471.95 g/mol. Its IUPAC name is (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one.

Molecular Properties

Compound Name(E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one
PubChem CID167004969
Molecular FormulaC22H19ClFN5O2S
Molecular Weight471.95 g/mol
Exact Mass471.09
IUPAC Name(E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one
SMILESCN1C(=S)[C@@H](/C=C/CC(=O)c2ncn(Cc3ccccc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C22H19ClFN5O2S/c1-28-21-19(9-16(23)10-25-21)31-12-15(22(28)32)6-4-8-18(30)20-26-13-29(27-20)11-14-5-2-3-7-17(14)24/h2-7,9-10,13,15H,8,11-12H2,1H3/b6-4+/t15-/m0/s1
InChIKeyOFCDNGRTDJTOHJ-DRDHIDPGSA-N
XLogP4.12
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one with MolForge

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Related Compounds

1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155357360
1-[(2-fluorophenyl)methyl]-N-(5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 175079207
1-[(2-methylphenyl)methyl]-N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 164835670
3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226045
N-[(3S)-7-fluoro-8-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952410
(E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one
CID 167004909
N-(5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 155357263
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
CID 156842586
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-phenylpyrimidine-2-carboxamide
CID 156842619
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,5-difluorophenyl)pyrimidine-2-carboxamide
CID 156843082
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
CID 156843117
[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]azanide;palladium
CID 156842757

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one?
The IUPAC name of (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one (CID 167004969) is (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one.
What is the SMILES notation for (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one?
The canonical SMILES for (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one is CN1C(=S)[C@@H](/C=C/CC(=O)c2ncn(Cc3ccccc3F)n2)COc2cc(Cl)cnc21.
What is the InChIKey of (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one?
The InChIKey is OFCDNGRTDJTOHJ-DRDHIDPGSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S/c1-28-21-19(9-16(23)10-25-21)31-12-15(22(28)32)6-4-8-18(30)20-26-13-29(27-20)11-14-5-2-3-7-17(14)24/h2-7,9-10,13,15H,8,11-12H2,1H3/b6-4+/t15-/m0/s1.
What are the key properties of (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one?
(E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one has a molecular weight of 471.95 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]but-3-en-1-one is sourced from PubChem (CID 167004969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).