[1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate

C16H21FN2O4 — CID 140542866

IUPAC[1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate
SMILESNC(=O)OC(C(=O)N1CCCCCC1)C(O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c17-12-7-5-11(6-8-12)13(20)14(23-16(18)22)15(21)19-9-3-1-2-4-10-19/h5-8,13-14,20H,1-4,9-10H2,(H2,18,22)
InChIKeyDLBNDBHNJZHAED-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.73
Rot. Bonds4

About [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate

[1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate (PubChem CID 140542866) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate
PubChem CID140542866
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name[1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate
SMILESNC(=O)OC(C(=O)N1CCCCCC1)C(O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c17-12-7-5-11(6-8-12)13(20)14(23-16(18)22)15(21)19-9-3-1-2-4-10-19/h5-8,13-14,20H,1-4,9-10H2,(H2,18,22)
InChIKeyDLBNDBHNJZHAED-UHFFFAOYSA-N
XLogP1.73
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-2-hydroxy-1-pyrrolidin-1-ylethanone
CID 82127986
2-amino-3-(4-fluorophenyl)-4-hydroxy-1-pyrrolidin-1-ylbutan-1-one
CID 163525118
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-[[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 90144294
1-(azepan-1-yl)-2-[1-(4-fluorophenyl)ethylamino]propan-1-one
CID 60676626
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
3-(4-fluorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 143845941
2-amino-3-(4-fluorophenyl)-3-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 67501926
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 111109463
(2R,3S)-2-amino-3-(4-chlorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 24759914
3-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82083612
2-amino-3-hydroxy-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 23572000
3-(4-fluorophenyl)-3-piperidin-1-ylpropanamide
CID 70303350

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate?
The IUPAC name of [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate (CID 140542866) is [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate is NC(=O)OC(C(=O)N1CCCCCC1)C(O)c1ccc(F)cc1.
What is the InChIKey of [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate?
The InChIKey is DLBNDBHNJZHAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c17-12-7-5-11(6-8-12)13(20)14(23-16(18)22)15(21)19-9-3-1-2-4-10-19/h5-8,13-14,20H,1-4,9-10H2,(H2,18,22).
What are the key properties of [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate?
[1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate has a molecular weight of 324.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-3-(4-fluorophenyl)-3-hydroxy-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 140542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).