(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane

C17H21N3 — CID 95844340

IUPAC(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane
SMILESc1ccc(-c2nccnc2C[C@H]2CCCNCC2)cc1
InChIInChI=1S/C17H21N3/c1-2-6-15(7-3-1)17-16(19-11-12-20-17)13-14-5-4-9-18-10-8-14/h1-3,6-7,11-12,14,18H,4-5,8-10,13H2/t14-/m0/s1
InChIKeyLJUQDOHUKBAUFK-AWEZNQCLSA-N
MW267.38 g/mol
LogP3.08
Rot. Bonds3

About (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane

(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane (PubChem CID 95844340) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane.

Molecular Properties

Compound Name(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane
PubChem CID95844340
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane
SMILESc1ccc(-c2nccnc2C[C@H]2CCCNCC2)cc1
InChIInChI=1S/C17H21N3/c1-2-6-15(7-3-1)17-16(19-11-12-20-17)13-14-5-4-9-18-10-8-14/h1-3,6-7,11-12,14,18H,4-5,8-10,13H2/t14-/m0/s1
InChIKeyLJUQDOHUKBAUFK-AWEZNQCLSA-N
XLogP3.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 124979752
3-chloro-2-(piperidin-4-ylmethyl)pyridine
CID 115008688
5-(azepan-4-ylmethyl)-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120835096
2-chloro-3-(piperidin-4-ylmethyl)pyrazine;hydrochloride
CID 171699876
2-(piperidin-4-ylmethyl)-3-(2-propan-2-ylpyrazol-3-yl)pyrazine;hydrochloride
CID 171687287
2-(piperidin-3-ylmethyl)-3-(1-propylpyrazol-4-yl)pyrazine
CID 110102127
3-methoxy-2-(piperidin-4-ylmethyl)pyridine
CID 103840872
2-(5-methyl-1H-pyrazol-3-yl)-3-[[(3R)-piperidin-3-yl]methyl]pyrazine
CID 124948496
4-phenyl-3-(piperidin-4-ylmethyl)pyridine
CID 115009267
2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one
CID 84675429
6-(azepan-4-ylmethyl)quinoline
CID 155906957
4-(phenylsulfanylmethyl)azepane
CID 105478503

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane?
The IUPAC name of (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane (CID 95844340) is (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane.
What is the SMILES notation for (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane?
The canonical SMILES for (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane is c1ccc(-c2nccnc2C[C@H]2CCCNCC2)cc1.
What is the InChIKey of (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane?
The InChIKey is LJUQDOHUKBAUFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-6-15(7-3-1)17-16(19-11-12-20-17)13-14-5-4-9-18-10-8-14/h1-3,6-7,11-12,14,18H,4-5,8-10,13H2/t14-/m0/s1.
What are the key properties of (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane?
(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane has a molecular weight of 267.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane is sourced from PubChem (CID 95844340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).