3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine

C21H20N4O2 — CID 170219970

IUPAC3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(CC2=CN=C(OC3=CCCC=C3)CC=C2)no1
InChIInChI=1S/C21H20N4O2/c22-21-18(9-5-11-23-21)19-13-16(25-27-19)12-15-6-4-10-20(24-14-15)26-17-7-2-1-3-8-17/h2,4-9,11,13-14H,1,3,10,12H2,(H2,22,23)
InChIKeyGVJMECHQDBTUCJ-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.35
Rot. Bonds4

About 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine

3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 170219970) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID170219970
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(CC2=CN=C(OC3=CCCC=C3)CC=C2)no1
InChIInChI=1S/C21H20N4O2/c22-21-18(9-5-11-23-21)19-13-16(25-27-19)12-15-6-4-10-20(24-14-15)26-17-7-2-1-3-8-17/h2,4-9,11,13-14H,1,3,10,12H2,(H2,22,23)
InChIKeyGVJMECHQDBTUCJ-UHFFFAOYSA-N
XLogP4.35
TPSA86.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-[3-[(4-phenoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 67130843
3-[3-[[4-(phenoxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 59255496
3-[3-[[2-(3-fluorophenoxy)-1,2-dihydropyridin-5-yl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 170219950
3-[3-[(4-pyridin-2-ylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682184
3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682322
3-[3-[[2-[(1-methylpyrazol-4-yl)methoxy]-1,2-dihydropyridin-5-yl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 170219787
3-[3-[[2-(1,3-oxazol-2-ylmethoxy)-1,2-dihydropyridin-5-yl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 170219798
3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 59255147
3-[3-[[5-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682400
3-[3-[[4-[(5-fluoro-3-pyridinyl)methoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682375
3-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682145
3-[3-[[6-[1-(2-fluorophenyl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682482

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 170219970) is 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1-c1cc(CC2=CN=C(OC3=CCCC=C3)CC=C2)no1.
What is the InChIKey of 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is GVJMECHQDBTUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-21-18(9-5-11-23-21)19-13-16(25-27-19)12-15-6-4-10-20(24-14-15)26-17-7-2-1-3-8-17/h2,4-9,11,13-14H,1,3,10,12H2,(H2,22,23).
What are the key properties of 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 360.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclohexa-1,5-dien-1-yloxy-3H-azepin-6-yl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 170219970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).