pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone

C21H22N4O — CID 125000665

IUPACpyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
SMILESO=C(c1ccnnc1)N1CCC[C@@H](Cc2cccc3ncccc23)CC1
InChIInChI=1S/C21H22N4O/c26-21(18-8-11-23-24-15-18)25-12-3-4-16(9-13-25)14-17-5-1-7-20-19(17)6-2-10-22-20/h1-2,5-8,10-11,15-16H,3-4,9,12-14H2/t16-/m1/s1
InChIKeyRXILXRSQEWQEMZ-MRXNPFEDSA-N
MW346.43 g/mol
LogP3.51
Rot. Bonds3

About pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone

pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone (PubChem CID 125000665) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Namepyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
PubChem CID125000665
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Namepyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
SMILESO=C(c1ccnnc1)N1CCC[C@@H](Cc2cccc3ncccc23)CC1
InChIInChI=1S/C21H22N4O/c26-21(18-8-11-23-24-15-18)25-12-3-4-16(9-13-25)14-17-5-1-7-20-19(17)6-2-10-22-20/h1-2,5-8,10-11,15-16H,3-4,9,12-14H2/t16-/m1/s1
InChIKeyRXILXRSQEWQEMZ-MRXNPFEDSA-N
XLogP3.51
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-4-yl-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124970603
(2-methylpyrimidin-5-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124966364
(5-methyl-1,3-oxazol-4-yl)-[4-(quinolin-5-ylmethyl)azepan-1-yl]methanone
CID 110111851
pyridazin-4-yl-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124963944
(3-pyrimidin-2-yloxyphenyl)-[3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110149381
(5-methylpyrazin-2-yl)-[3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 175652174
[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 125024184
(2-morpholin-4-yl-4-pyridinyl)-[(4R)-4-(quinolin-4-ylmethyl)azepan-1-yl]methanone
CID 125009206
[(4R)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyridazin-4-ylmethanone
CID 124988881
(2-methylpyrimidin-4-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110111683
pyridazin-3-yl-[4-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110090995
[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124967130

Frequently Asked Questions

What is the IUPAC name of pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone (CID 125000665) is pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone is O=C(c1ccnnc1)N1CCC[C@@H](Cc2cccc3ncccc23)CC1.
What is the InChIKey of pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone?
The InChIKey is RXILXRSQEWQEMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(18-8-11-23-24-15-18)25-12-3-4-16(9-13-25)14-17-5-1-7-20-19(17)6-2-10-22-20/h1-2,5-8,10-11,15-16H,3-4,9,12-14H2/t16-/m1/s1.
What are the key properties of pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone?
pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-yl-[(4S)-4-(quinolin-5-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 125000665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).