[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride

C19H30Cl2FN3O2 — CID 155937921

IUPAC[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@@H](C(=O)N2CCCN(Cc3cccc(F)c3)CC2)CC[C@H]1O
InChIInChI=1S/C19H28FN3O2.2ClH/c20-16-4-1-3-14(11-16)13-22-7-2-8-23(10-9-22)19(25)15-5-6-18(24)17(21)12-15;;/h1,3-4,11,15,17-18,24H,2,5-10,12-13,21H2;2*1H/t15-,17+,18+;;/m0../s1
InChIKeyAKCWELVQWAQETK-AZVNSBTFSA-N
MW422.37 g/mol
LogP2.19
Rot. Bonds3

About [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride

[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride (PubChem CID 155937921) has the molecular formula C19H30Cl2FN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
PubChem CID155937921
Molecular FormulaC19H30Cl2FN3O2
Molecular Weight422.37 g/mol
Exact Mass421.17
IUPAC Name[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@@H](C(=O)N2CCCN(Cc3cccc(F)c3)CC2)CC[C@H]1O
InChIInChI=1S/C19H28FN3O2.2ClH/c20-16-4-1-3-14(11-16)13-22-7-2-8-23(10-9-22)19(25)15-5-6-18(24)17(21)12-15;;/h1,3-4,11,15,17-18,24H,2,5-10,12-13,21H2;2*1H/t15-,17+,18+;;/m0../s1
InChIKeyAKCWELVQWAQETK-AZVNSBTFSA-N
XLogP2.19
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23828867
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558
(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922591
1-[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349333
1,4-diazepan-1-yl-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone;dihydrochloride
CID 119418013
cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 165417324
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The IUPAC name of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride (CID 155937921) is [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride is Cl.Cl.N[C@@H]1C[C@@H](C(=O)N2CCCN(Cc3cccc(F)c3)CC2)CC[C@H]1O.
What is the InChIKey of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
The InChIKey is AKCWELVQWAQETK-AZVNSBTFSA-N. The full InChI is InChI=1S/C19H28FN3O2.2ClH/c20-16-4-1-3-14(11-16)13-22-7-2-8-23(10-9-22)19(25)15-5-6-18(24)17(21)12-15;;/h1,3-4,11,15,17-18,24H,2,5-10,12-13,21H2;2*1H/t15-,17+,18+;;/m0../s1.
What are the key properties of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride?
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride has a molecular weight of 422.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 155937921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).