1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol

C51H106F3N7O5 — CID 159974465

IUPAC1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol
SMILESCN1CCCC(C)(O)CC1.CN1CCCC(F)C(O)C1.CN1CCCC(F)CC1.CN1CCCC(O)CC1.CN1CCCCC(C)(O)C1.CN1CCCCC(F)C1.CN1CCCCC(O)C1
InChIInChI=1S/2C8H17NO.C7H14FNO.2C7H14FN.2C7H15NO/c1-8(10)4-3-6-9(2)7-5-8;1-8(10)5-3-4-6-9(2)7-8;1-9-4-2-3-6(8)7(10)5-9;1-9-5-2-3-7(8)4-6-9;1-9-5-3-2-4-7(8)6-9;1-8-5-2-3-7(9)4-6-8;1-8-5-3-2-4-7(9)6-8/h2*10H,3-7H2,1-2H3;6-7,10H,2-5H2,1H3;2*7H,2-6H2,1H3;2*7,9H,2-6H2,1H3
InChIKeyOEYVSSKMBVRLRG-UHFFFAOYSA-N
MW954.45 g/mol
LogP5.92
Rot. Bonds

About 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol

1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol (PubChem CID 159974465) has the molecular formula C51H106F3N7O5 and a molecular weight of 954.45 g/mol. Its IUPAC name is 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol.

Molecular Properties

Compound Name1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol
PubChem CID159974465
Molecular FormulaC51H106F3N7O5
Molecular Weight954.45 g/mol
Exact Mass953.82
IUPAC Name1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol
SMILESCN1CCCC(C)(O)CC1.CN1CCCC(F)C(O)C1.CN1CCCC(F)CC1.CN1CCCC(O)CC1.CN1CCCCC(C)(O)C1.CN1CCCCC(F)C1.CN1CCCCC(O)C1
InChIInChI=1S/2C8H17NO.C7H14FNO.2C7H14FN.2C7H15NO/c1-8(10)4-3-6-9(2)7-5-8;1-8(10)5-3-4-6-9(2)7-8;1-9-4-2-3-6(8)7(10)5-9;1-9-5-2-3-7(8)4-6-9;1-9-5-3-2-4-7(8)6-9;1-8-5-2-3-7(9)4-6-8;1-8-5-3-2-4-7(9)6-8/h2*10H,3-7H2,1-2H3;6-7,10H,2-5H2,1H3;2*7H,2-6H2,1H3;2*7,9H,2-6H2,1H3
InChIKeyOEYVSSKMBVRLRG-UHFFFAOYSA-N
XLogP5.92
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.45
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

1-methylazepan-3-ol
CID 22636113
(4S)-1-methylazepan-4-ol
CID 29414429
(4S)-1-methylazepan-4-ol;hydrochloride
CID 175654046
ethane;fluoromethane;3-fluoro-1-methylpyrrolidine
CID 177157428
bis(3-methyl-1-propan-2-ylazetidin-3-ol);bis((3S)-3-methyl-1-propan-2-ylpyrrolidin-3-ol);1-propan-2-ylpyrrolidine;bis((3S)-1-propan-2-ylpyrrolidin-3-ol)
CID 167683219
1-methylpiperidin-4-ol;trihydrochloride
CID 142686130
(6R,11R)-2-methyl-2-azaspiro[5.5]undecan-11-ol
CID 10986949
1-tert-butylazetidine;1-tert-butylazetidin-3-ol;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine;1-tert-butyl-3-fluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-3-fluoropyrrolidine;(3S)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol
CID 160834456
1-cyclopentyl-4-methylazepan-4-ol
CID 107408390
3-fluoro-1-methylpyrrolidine;methoxymethane
CID 162743316
ethane;4-fluoro-1-methylpiperidin-3-ol;2-(1-methylpiperidin-2-yl)ethanol
CID 166141777
1,6,6-trimethylazecane
CID 137411495

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol?
The IUPAC name of 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol (CID 159974465) is 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol.
What is the SMILES notation for 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol?
The canonical SMILES for 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol is CN1CCCC(C)(O)CC1.CN1CCCC(F)C(O)C1.CN1CCCC(F)CC1.CN1CCCC(O)CC1.CN1CCCCC(C)(O)C1.CN1CCCCC(F)C1.CN1CCCCC(O)C1.
What is the InChIKey of 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol?
The InChIKey is OEYVSSKMBVRLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17NO.C7H14FNO.2C7H14FN.2C7H15NO/c1-8(10)4-3-6-9(2)7-5-8;1-8(10)5-3-4-6-9(2)7-8;1-9-4-2-3-6(8)7(10)5-9;1-9-5-2-3-7(8)4-6-9;1-9-5-3-2-4-7(8)6-9;1-8-5-2-3-7(9)4-6-8;1-8-5-3-2-4-7(9)6-8/h2*10H,3-7H2,1-2H3;6-7,10H,2-5H2,1H3;2*7H,2-6H2,1H3;2*7,9H,2-6H2,1H3.
What are the key properties of 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol?
1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol has a molecular weight of 954.45 g/mol, XLogP of 5.92, 0 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazepan-3-ol;1,4-dimethylazepan-4-ol;3-fluoro-1-methylazepane;4-fluoro-1-methylazepane;4-fluoro-1-methylazepan-3-ol;1-methylazepan-3-ol;1-methylazepan-4-ol is sourced from PubChem (CID 159974465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).