1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride

C20H23ClN4O2 — CID 119414802

IUPAC1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCCNCC3)c3c(C)noc3n2)cc1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-13-4-6-15(7-5-13)17-12-16(18-14(2)23-26-19(18)22-17)20(25)24-10-3-8-21-9-11-24;/h4-7,12,21H,3,8-11H2,1-2H3;1H
InChIKeyNDMJQCZHSRLDRR-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.36
Rot. Bonds2

About 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride

1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride (PubChem CID 119414802) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
PubChem CID119414802
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCCNCC3)c3c(C)noc3n2)cc1.Cl
InChIInChI=1S/C20H22N4O2.ClH/c1-13-4-6-15(7-5-13)17-12-16(18-14(2)23-26-19(18)22-17)20(25)24-10-3-8-21-9-11-24;/h4-7,12,21H,3,8-11H2,1-2H3;1H
InChIKeyNDMJQCZHSRLDRR-UHFFFAOYSA-N
XLogP3.36
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119373432
(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112509
[3-(1-aminoethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119593321
[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 134036741
[4-(ethylaminomethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119644806
[4-(3-hydroxyphenyl)piperazin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 112810061
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 24606714
ethyl 4-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 45493259
[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51302466
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 38377787
(4-benzylpiperazin-1-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30697310
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 38033394

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride (CID 119414802) is 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride is Cc1ccc(-c2cc(C(=O)N3CCCNCC3)c3c(C)noc3n2)cc1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride?
The InChIKey is NDMJQCZHSRLDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.ClH/c1-13-4-6-15(7-5-13)17-12-16(18-14(2)23-26-19(18)22-17)20(25)24-10-3-8-21-9-11-24;/h4-7,12,21H,3,8-11H2,1-2H3;1H.
What are the key properties of 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride?
1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119414802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).