(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone

C22H22N4O — CID 167843840

IUPAC(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cn1)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C22H22N4O/c27-22(20-11-10-19(17-24-20)18-7-2-1-3-8-18)26-14-6-13-25(15-16-26)21-9-4-5-12-23-21/h1-5,7-12,17H,6,13-16H2
InChIKeyDKQCXQGQRGXCMW-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.50
Rot. Bonds3

About (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone

(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 167843840) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID167843840
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cn1)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C22H22N4O/c27-22(20-11-10-19(17-24-20)18-7-2-1-3-8-18)26-14-6-13-25(15-16-26)21-9-4-5-12-23-21/h1-5,7-12,17H,6,13-16H2
InChIKeyDKQCXQGQRGXCMW-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
4-[5-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186951
(8-phenyl-1,6-naphthyridin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 3378385
(4-pyridin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203865
(2-chloro-4-phenylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 68801528
4-(5-phenyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 68644218
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
(4-pyridin-2-ylpiperazin-1-yl)-quinolin-2-ylmethanone
CID 3691532
[4-(4-pyridin-2-ylpiperazin-1-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203677
(5-morpholin-4-ylpyrazin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109276621
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
(2-piperidin-1-ylpyrimidin-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109298280

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone (CID 167843840) is (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone is O=C(c1ccc(-c2ccccc2)cn1)N1CCCN(c2ccccn2)CC1.
What is the InChIKey of (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is DKQCXQGQRGXCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-22(20-11-10-19(17-24-20)18-7-2-1-3-8-18)26-14-6-13-25(15-16-26)21-9-4-5-12-23-21/h1-5,7-12,17H,6,13-16H2.
What are the key properties of (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone?
(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 358.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 167843840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).