1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane

C16H25FN2 — CID 64857464

IUPAC1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(Cc2cccc(F)c2)CCCN1
InChIInChI=1S/C16H25FN2/c1-13(2)9-16-12-19(8-4-7-18-16)11-14-5-3-6-15(17)10-14/h3,5-6,10,13,16,18H,4,7-9,11-12H2,1-2H3
InChIKeyDWRMYHDEEUZHHB-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.04
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane

1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64857464) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64857464
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(Cc2cccc(F)c2)CCCN1
InChIInChI=1S/C16H25FN2/c1-13(2)9-16-12-19(8-4-7-18-16)11-14-5-3-6-15(17)10-14/h3,5-6,10,13,16,18H,4,7-9,11-12H2,1-2H3
InChIKeyDWRMYHDEEUZHHB-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane (CID 64857464) is 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(Cc2cccc(F)c2)CCCN1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is DWRMYHDEEUZHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-13(2)9-16-12-19(8-4-7-18-16)11-14-5-3-6-15(17)10-14/h3,5-6,10,13,16,18H,4,7-9,11-12H2,1-2H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 264.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).