[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone

C17H21N3O3 — CID 95708619

IUPAC[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncc[nH]2)c1)N1CCC[C@](O)(CO)CC1
InChIInChI=1S/C17H21N3O3/c21-12-17(23)5-2-9-20(10-6-17)16(22)14-4-1-3-13(11-14)15-18-7-8-19-15/h1,3-4,7-8,11,21,23H,2,5-6,9-10,12H2,(H,18,19)/t17-/m1/s1
InChIKeyYUJLPWIKTLCKTK-QGZVFWFLSA-N
MW315.37 g/mol
LogP1.43
Rot. Bonds3

About [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone

[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 95708619) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID95708619
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncc[nH]2)c1)N1CCC[C@](O)(CO)CC1
InChIInChI=1S/C17H21N3O3/c21-12-17(23)5-2-9-20(10-6-17)16(22)14-4-1-3-13(11-14)15-18-7-8-19-15/h1,3-4,7-8,11,21,23H,2,5-6,9-10,12H2,(H,18,19)/t17-/m1/s1
InChIKeyYUJLPWIKTLCKTK-QGZVFWFLSA-N
XLogP1.43
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
2-ethyl-8-[3-(1H-imidazol-2-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72928212
(5S)-2-[3-(1H-imidazol-2-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 95189352
[3-(1H-imidazol-2-yl)phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 77096390
[3-(1H-imidazol-2-yl)phenyl]-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 95555128
[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 95717875
(3-amino-4-cyclopropylpyrrolidin-1-yl)-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 156606440
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 56744876
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
CID 99972021

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone (CID 95708619) is [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC[C@](O)(CO)CC1.
What is the InChIKey of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is YUJLPWIKTLCKTK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-12-17(23)5-2-9-20(10-6-17)16(22)14-4-1-3-13(11-14)15-18-7-8-19-15/h1,3-4,7-8,11,21,23H,2,5-6,9-10,12H2,(H,18,19)/t17-/m1/s1.
What are the key properties of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone?
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 315.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 95708619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).