3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid

C18H27FN2O2 — CID 56866158

IUPAC3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
SMILESCC(C)C1CN(CCC(=O)O)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O2/c1-14(2)17-13-20(11-8-18(22)23)9-3-10-21(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,23)
InChIKeyXSHHHFAVFWCOQR-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.83
Rot. Bonds6

About 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid

3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid (PubChem CID 56866158) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
PubChem CID56866158
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
SMILESCC(C)C1CN(CCC(=O)O)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O2/c1-14(2)17-13-20(11-8-18(22)23)9-3-10-21(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,23)
InChIKeyXSHHHFAVFWCOQR-UHFFFAOYSA-N
XLogP2.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[Benzyl(methyl)amino]propanoic acid
CID 15147385
3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 53559965
N,N-diethyl-2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide
CID 56873984
3-(4-Benzylpiperazin-1-yl)propanoic acid
CID 934211
1-Benzyl-1,4-diazepane-6-carboxylic acid dihydrochloride
CID 145867664
3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 53559964
Ethyl 4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepane-1-carboxylate
CID 56861762
2-[4-(4-Fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide
CID 56876733
1-(3-Ethoxypropanoyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one
CID 56886865
3-[(2-Fluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838318
(R)-3-(dibenzylamino)-2-fluoropropanoic acid
CID 15118946
(7R)-7-(4-fluoro-2-methylphenyl)-4-methyl-1,4-diazepane-1-carboxylic acid
CID 18444238

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid (CID 56866158) is 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid is CC(C)C1CN(CCC(=O)O)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is XSHHHFAVFWCOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-14(2)17-13-20(11-8-18(22)23)9-3-10-21(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid?
3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 322.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 56866158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).