1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol

C18H23N3O — CID 72919693

IUPAC1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
SMILESCc1ccnc(N2CCN(Cc3ccccc3)CC(O)C2)c1
InChIInChI=1S/C18H23N3O/c1-15-7-8-19-18(11-15)21-10-9-20(13-17(22)14-21)12-16-5-3-2-4-6-16/h2-8,11,17,22H,9-10,12-14H2,1H3
InChIKeyUEGLEDPCAGEOKB-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.07
Rot. Bonds3

About 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol

1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol (PubChem CID 72919693) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
PubChem CID72919693
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
SMILESCc1ccnc(N2CCN(Cc3ccccc3)CC(O)C2)c1
InChIInChI=1S/C18H23N3O/c1-15-7-8-19-18(11-15)21-10-9-20(13-17(22)14-21)12-16-5-3-2-4-6-16/h2-8,11,17,22H,9-10,12-14H2,1H3
InChIKeyUEGLEDPCAGEOKB-UHFFFAOYSA-N
XLogP2.07
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
1-(4-methyl-2-pyridinyl)pyrrolidin-3-ol
CID 62917147
1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
CID 72860692
(6R)-1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol
CID 97281064
(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 97278299
(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99974314
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 97276592
[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 94407847
(6R)-1-benzyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-6-ol
CID 97278250
(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
CID 100599650
(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
CID 99978630

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol?
The IUPAC name of 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol (CID 72919693) is 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol is Cc1ccnc(N2CCN(Cc3ccccc3)CC(O)C2)c1.
What is the InChIKey of 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol?
The InChIKey is UEGLEDPCAGEOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-15-7-8-19-18(11-15)21-10-9-20(13-17(22)14-21)12-16-5-3-2-4-6-16/h2-8,11,17,22H,9-10,12-14H2,1H3.
What are the key properties of 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol?
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol has a molecular weight of 297.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 72919693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).