1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C14H18ClFN2O2 — CID 97118625

IUPAC1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(F)ccc2Cl)C[C@H](O)C1
InChIInChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-13(20)9-18)7-11-6-12(16)2-3-14(11)15/h2-3,6,13,20H,4-5,7-9H2,1H3/t13-/m0/s1
InChIKeyJLNAHGBRWZEBLC-ZDUSSCGKSA-N
MW300.76 g/mol
LogP1.50
Rot. Bonds2

About 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 97118625) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID97118625
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(F)ccc2Cl)C[C@H](O)C1
InChIInChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-13(20)9-18)7-11-6-12(16)2-3-14(11)15/h2-3,6,13,20H,4-5,7-9H2,1H3/t13-/m0/s1
InChIKeyJLNAHGBRWZEBLC-ZDUSSCGKSA-N
XLogP1.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(2-chloro-4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 136537667
1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966061
3-bromo-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620188
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
(3R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120967115
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 124890750
2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 99826521
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 97118625) is 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2cc(F)ccc2Cl)C[C@H](O)C1.
What is the InChIKey of 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is JLNAHGBRWZEBLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-10(19)18-5-4-17(8-13(20)9-18)7-11-6-12(16)2-3-14(11)15/h2-3,6,13,20H,4-5,7-9H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 300.76 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97118625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).