1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane

C16H25FN2O — CID 64858598

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C(C)C)C2)cc1F
InChIInChI=1S/C16H25FN2O/c1-12(2)15-11-19(8-4-7-18-15)10-13-5-6-16(20-3)14(17)9-13/h5-6,9,12,15,18H,4,7-8,10-11H2,1-3H3
InChIKeyNDDRCYKDNBKXOQ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.65
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (PubChem CID 64858598) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
PubChem CID64858598
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C(C)C)C2)cc1F
InChIInChI=1S/C16H25FN2O/c1-12(2)15-11-19(8-4-7-18-15)10-13-5-6-16(20-3)14(17)9-13/h5-6,9,12,15,18H,4,7-8,10-11H2,1-3H3
InChIKeyNDDRCYKDNBKXOQ-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64954315
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64949014
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 64832825
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-N-methylethanamine
CID 63855146
1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 97314808
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (CID 64858598) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is COc1ccc(CN2CCCNC(C(C)C)C2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is NDDRCYKDNBKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-12(2)15-11-19(8-4-7-18-15)10-13-5-6-16(20-3)14(17)9-13/h5-6,9,12,15,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 280.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64858598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).