1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone

C19H27FN2O3 — CID 70782700

IUPAC1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
SMILESO=C(COCC1CCCO1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H27FN2O3/c20-18-7-2-1-5-16(18)13-21-8-4-9-22(11-10-21)19(23)15-24-14-17-6-3-12-25-17/h1-2,5,7,17H,3-4,6,8-15H2
InChIKeyFJDDQLJAHJGKFE-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.06
Rot. Bonds6

About 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone (PubChem CID 70782700) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
PubChem CID70782700
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
SMILESO=C(COCC1CCCO1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H27FN2O3/c20-18-7-2-1-5-16(18)13-21-8-4-9-22(11-10-21)19(23)15-24-14-17-6-3-12-25-17/h1-2,5,7,17H,3-4,6,8-15H2
InChIKeyFJDDQLJAHJGKFE-UHFFFAOYSA-N
XLogP2.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone (CID 70782700) is 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone is O=C(COCC1CCCO1)N1CCCN(Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone?
The InChIKey is FJDDQLJAHJGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3/c20-18-7-2-1-5-16(18)13-21-8-4-9-22(11-10-21)19(23)15-24-14-17-6-3-12-25-17/h1-2,5,7,17H,3-4,6,8-15H2.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone?
1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone has a molecular weight of 350.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone is sourced from PubChem (CID 70782700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).