3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane

C17H25FN2 — CID 64870220

IUPAC3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1Cc1ccccc1F
InChIInChI=1S/C17H25FN2/c1-13-9-10-19-17(2,15-7-8-15)12-20(13)11-14-5-3-4-6-16(14)18/h3-6,13,15,19H,7-12H2,1-2H3
InChIKeyNDXVIHGTQJJSFQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.18
Rot. Bonds3

About 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane

3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane (PubChem CID 64870220) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
PubChem CID64870220
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1Cc1ccccc1F
InChIInChI=1S/C17H25FN2/c1-13-9-10-19-17(2,15-7-8-15)12-20(13)11-14-5-3-4-6-16(14)18/h3-6,13,15,19H,7-12H2,1-2H3
InChIKeyNDXVIHGTQJJSFQ-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyclopropyl-1-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 64875570
5-cyclopropyl-1-[(2-fluorophenyl)methyl]-5-methyl-2-propan-2-ylpiperazine
CID 64877110
1-[(5-bromo-2-fluorophenyl)methyl]-5-cyclopropyl-2,5-dimethylpiperazine
CID 64877865
1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
CID 64871008
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
3-cyclopropyl-3,7-dimethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64871206
6-[(3-cyclopropyl-3,7-dimethyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole
CID 115334943
1-[(2-bromophenyl)methyl]-3,3-diethyl-7-methyl-1,4-diazepane
CID 64871625
1-[(2,3-dichlorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 107310541
3-cyclopropyl-3,7-dimethyl-1-(2-pyrazol-1-ylethyl)-1,4-diazepane
CID 64871799
1-[(5-bromo-2-fluorophenyl)methyl]-5-cyclopropyl-2-ethyl-5-methylpiperazine
CID 64875773
3-cyclopropyl-3,7-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
CID 64870613

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane (CID 64870220) is 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane is CC1CCNC(C)(C2CC2)CN1Cc1ccccc1F.
What is the InChIKey of 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
The InChIKey is NDXVIHGTQJJSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-13-9-10-19-17(2,15-7-8-15)12-20(13)11-14-5-3-4-6-16(14)18/h3-6,13,15,19H,7-12H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane?
3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane has a molecular weight of 276.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(2-fluorophenyl)methyl]-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64870220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).