[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride

C20H27Cl2FN4O2 — CID 155941001

IUPAC[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cn2c(n1)CCNCC2)N1CCCC(COc2ccccc2F)C1
InChIInChI=1S/C20H25FN4O2.2ClH/c21-16-5-1-2-6-18(16)27-14-15-4-3-10-25(12-15)20(26)17-13-24-11-9-22-8-7-19(24)23-17;;/h1-2,5-6,13,15,22H,3-4,7-12,14H2;2*1H
InChIKeyKRCYNGGFUXKUCK-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.94
Rot. Bonds4

About [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride

[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride (PubChem CID 155941001) has the molecular formula C20H27Cl2FN4O2 and a molecular weight of 445.37 g/mol. Its IUPAC name is [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
PubChem CID155941001
Molecular FormulaC20H27Cl2FN4O2
Molecular Weight445.37 g/mol
Exact Mass444.15
IUPAC Name[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cn2c(n1)CCNCC2)N1CCCC(COc2ccccc2F)C1
InChIInChI=1S/C20H25FN4O2.2ClH/c21-16-5-1-2-6-18(16)27-14-15-4-3-10-25(12-15)20(26)17-13-24-11-9-22-8-7-19(24)23-17;;/h1-2,5-6,13,15,22H,3-4,7-12,14H2;2*1H
InChIKeyKRCYNGGFUXKUCK-UHFFFAOYSA-N
XLogP2.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 95897446
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 70785166
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70712182
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
3-[3-[(2-fluorophenoxy)methyl]piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 46969823
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
CID 154889232
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone
CID 46970937
(3S)-3-[(2-fluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)piperidine-1-carboxamide
CID 126430160

Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
The IUPAC name of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride (CID 155941001) is [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
The canonical SMILES for [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1cn2c(n1)CCNCC2)N1CCCC(COc2ccccc2F)C1.
What is the InChIKey of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
The InChIKey is KRCYNGGFUXKUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.2ClH/c21-16-5-1-2-6-18(16)27-14-15-4-3-10-25(12-15)20(26)17-13-24-11-9-22-8-7-19(24)23-17;;/h1-2,5-6,13,15,22H,3-4,7-12,14H2;2*1H.
What are the key properties of [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride has a molecular weight of 445.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 155941001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).