4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one

C20H29ClFNO3 — CID 123532919

IUPAC4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one
SMILESCCC(CC1CNCCOC1c1ccc(Cl)c(F)c1)C(=O)C(C)(C)OC
InChIInChI=1S/C20H29ClFNO3/c1-5-13(19(24)20(2,3)25-4)10-15-12-23-8-9-26-18(15)14-6-7-16(21)17(22)11-14/h6-7,11,13,15,18,23H,5,8-10,12H2,1-4H3
InChIKeyWCWAYQHGGNXRMJ-UHFFFAOYSA-N
MW385.91 g/mol
LogP4.17
Rot. Bonds7

About 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one

4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one (PubChem CID 123532919) has the molecular formula C20H29ClFNO3 and a molecular weight of 385.91 g/mol. Its IUPAC name is 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one.

Molecular Properties

Compound Name4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one
PubChem CID123532919
Molecular FormulaC20H29ClFNO3
Molecular Weight385.91 g/mol
Exact Mass385.18
IUPAC Name4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one
SMILESCCC(CC1CNCCOC1c1ccc(Cl)c(F)c1)C(=O)C(C)(C)OC
InChIInChI=1S/C20H29ClFNO3/c1-5-13(19(24)20(2,3)25-4)10-15-12-23-8-9-26-18(15)14-6-7-16(21)17(22)11-14/h6-7,11,13,15,18,23H,5,8-10,12H2,1-4H3
InChIKeyWCWAYQHGGNXRMJ-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one 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

N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide
CID 140579361
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976020
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115
(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975964
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
3-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1-methylquinazoline-2,4-dione
CID 66975391
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one?
The IUPAC name of 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one (CID 123532919) is 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one.
What is the SMILES notation for 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one?
The canonical SMILES for 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one is CCC(CC1CNCCOC1c1ccc(Cl)c(F)c1)C(=O)C(C)(C)OC.
What is the InChIKey of 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one?
The InChIKey is WCWAYQHGGNXRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFNO3/c1-5-13(19(24)20(2,3)25-4)10-15-12-23-8-9-26-18(15)14-6-7-16(21)17(22)11-14/h6-7,11,13,15,18,23H,5,8-10,12H2,1-4H3.
What are the key properties of 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one?
4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one has a molecular weight of 385.91 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one is sourced from PubChem (CID 123532919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).