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

C23H23ClN6O3 — CID 155928945

IUPAC[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2CO)c1
InChIInChI=1S/C23H23ClN6O3/c1-15-2-4-20(30-25-7-8-26-30)18(12-15)22(32)29-11-10-28(9-6-17(29)14-31)23-27-19-13-16(24)3-5-21(19)33-23/h2-5,7-8,12-13,17,31H,6,9-11,14H2,1H3/t17-/m0/s1
InChIKeyYHLUBSKZTKXZLQ-KRWDZBQOSA-N
MW466.93 g/mol
LogP3.08
Rot. Bonds4

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

[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 155928945) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID155928945
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2CO)c1
InChIInChI=1S/C23H23ClN6O3/c1-15-2-4-20(30-25-7-8-26-30)18(12-15)22(32)29-11-10-28(9-6-17(29)14-31)23-27-19-13-16(24)3-5-21(19)33-23/h2-5,7-8,12-13,17,31H,6,9-11,14H2,1H3/t17-/m0/s1
InChIKeyYHLUBSKZTKXZLQ-KRWDZBQOSA-N
XLogP3.08
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291457
[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
[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-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123534011
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287151
(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1-(5-methyl-2-pyrazol-1-ylbenzoyl)-1,4-diazepan-5-one
CID 130289641
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
N-(5-chloro-2-pyridinyl)-1-(5-methyl-1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 136525935
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118320120

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(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) is [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2CO)c1.
What is the InChIKey of [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YHLUBSKZTKXZLQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-15-2-4-20(30-25-7-8-26-30)18(12-15)22(32)29-11-10-28(9-6-17(29)14-31)23-27-19-13-16(24)3-5-21(19)33-23/h2-5,7-8,12-13,17,31H,6,9-11,14H2,1H3/t17-/m0/s1.
What are the key properties of [(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 466.93 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 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-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 155928945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).