[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

C23H20ClF3N6O3 — CID 146291457

IUPAC[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C23H20ClF3N6O3/c1-35-15-3-4-18(33-28-7-8-29-33)16(13-15)21(34)32-11-10-31(9-6-20(32)23(25,26)27)22-30-17-12-14(24)2-5-19(17)36-22/h2-5,7-8,12-13,20H,6,9-11H2,1H3/t20-/m0/s1
InChIKeyARDSRIUASQIAPS-FQEVSTJZSA-N
MW520.90 g/mol
LogP4.35
Rot. Bonds4

About [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone

[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 146291457) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID146291457
Molecular FormulaC23H20ClF3N6O3
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Name[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C23H20ClF3N6O3/c1-35-15-3-4-18(33-28-7-8-29-33)16(13-15)21(34)32-11-10-31(9-6-20(32)23(25,26)27)22-30-17-12-14(24)2-5-19(17)36-22/h2-5,7-8,12-13,20H,6,9-11H2,1H3/t20-/m0/s1
InChIKeyARDSRIUASQIAPS-FQEVSTJZSA-N
XLogP4.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291459
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 155928945
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid
CID 159332922
[(7S)-7-methyl-4-(4-methyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67174168
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
[(2S)-4-(1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24815213
[4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 146291452
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287151

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 146291457) is [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C(F)(F)F)c1.
What is the InChIKey of [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ARDSRIUASQIAPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c1-35-15-3-4-18(33-28-7-8-29-33)16(13-15)21(34)32-11-10-31(9-6-20(32)23(25,26)27)22-30-17-12-14(24)2-5-19(17)36-22/h2-5,7-8,12-13,20H,6,9-11H2,1H3/t20-/m0/s1.
What are the key properties of [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 520.90 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 146291457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).