[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone

C16H21F2NO3 — CID 124889245

IUPAC[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
SMILESCO[C@@]1(C)CCCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C16H21F2NO3/c1-16(21-2)7-4-9-19(10-8-16)14(20)12-5-3-6-13(11-12)22-15(17)18/h3,5-6,11,15H,4,7-10H2,1-2H3/t16-/m0/s1
InChIKeySJUJQAOIQGLSNJ-INIZCTEOSA-N
MW313.34 g/mol
LogP3.32
Rot. Bonds4

About [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone

[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone (PubChem CID 124889245) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
PubChem CID124889245
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
SMILESCO[C@@]1(C)CCCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C16H21F2NO3/c1-16(21-2)7-4-9-19(10-8-16)14(20)12-5-3-6-13(11-12)22-15(17)18/h3,5-6,11,15H,4,7-10H2,1-2H3/t16-/m0/s1
InChIKeySJUJQAOIQGLSNJ-INIZCTEOSA-N
XLogP3.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741
(4-hydroxy-4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 81103143
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
N-[1-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 42944621
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
The IUPAC name of [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone (CID 124889245) is [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone is CO[C@@]1(C)CCCN(C(=O)c2cccc(OC(F)F)c2)CC1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
The InChIKey is SJUJQAOIQGLSNJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-16(21-2)7-4-9-19(10-8-16)14(20)12-5-3-6-13(11-12)22-15(17)18/h3,5-6,11,15H,4,7-10H2,1-2H3/t16-/m0/s1.
What are the key properties of [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone?
[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone has a molecular weight of 313.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 124889245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).