(1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol

C13H20FN3O — CID 104738105

IUPAC(1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol
SMILESCN1CCCN(C)C(C(O)c2ccncc2F)C1
InChIInChI=1S/C13H20FN3O/c1-16-6-3-7-17(2)12(9-16)13(18)10-4-5-15-8-11(10)14/h4-5,8,12-13,18H,3,6-7,9H2,1-2H3
InChIKeyFWEMOCQTCBQLQP-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.89
Rot. Bonds2

About (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol

(1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol (PubChem CID 104738105) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol.

Molecular Properties

Compound Name(1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol
PubChem CID104738105
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name(1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol
SMILESCN1CCCN(C)C(C(O)c2ccncc2F)C1
InChIInChI=1S/C13H20FN3O/c1-16-6-3-7-17(2)12(9-16)13(18)10-4-5-15-8-11(10)14/h4-5,8,12-13,18H,3,6-7,9H2,1-2H3
InChIKeyFWEMOCQTCBQLQP-UHFFFAOYSA-N
XLogP0.89
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

alpha-Methyl-4-pyridinemethanol
CID 90919
(S)-(-)-alpha-Methyl-4-pyridinemethanol
CID 10920507
(1R)-1-(pyridin-4-yl)ethan-1-ol
CID 11804747
2-(4-Phenylpiperazin-1-yl)-1-(pyridin-4-yl)ethan-1-ol
CID 3044998
(2-Fluoropyridin-4-yl)methanol
CID 11332468
1-(Pyridin-4-yl)propan-1-ol
CID 14684536
1-(4-Pyridyl)-1-butanol
CID 54278068
1-Piperazineethanol, 4-(o-fluorophenyl)-alpha-(3-pyridyl)-
CID 3044997
2-Fluoro-A-methyl-3-pyridinemethanol
CID 12711111
(3-Fluoropyridin-4-yl)methanol
CID 49760376
1-(2-Fluoropyridin-3-yl)propan-1-ol
CID 59586722
1-(4-Methylpyridin-3-yl)ethan-1-ol
CID 66273307

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol?
The IUPAC name of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol (CID 104738105) is (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol.
What is the SMILES notation for (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol?
The canonical SMILES for (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol is CN1CCCN(C)C(C(O)c2ccncc2F)C1.
What is the InChIKey of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol?
The InChIKey is FWEMOCQTCBQLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-16-6-3-7-17(2)12(9-16)13(18)10-4-5-15-8-11(10)14/h4-5,8,12-13,18H,3,6-7,9H2,1-2H3.
What are the key properties of (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol?
(1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol has a molecular weight of 253.32 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-1,4-diazepan-2-yl)-(3-fluoro-4-pyridinyl)methanol is sourced from PubChem (CID 104738105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).