(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

C18H20ClN3O2 — CID 155879137

IUPAC(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCOC2C(Cn3cccn3)CCC21
InChIInChI=1S/C18H20ClN3O2/c19-15-4-1-3-13(11-15)18(23)22-9-10-24-17-14(5-6-16(17)22)12-21-8-2-7-20-21/h1-4,7-8,11,14,16-17H,5-6,9-10,12H2
InChIKeyKQWXYYNQCIISLW-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.86
Rot. Bonds3

About (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (PubChem CID 155879137) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
PubChem CID155879137
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCOC2C(Cn3cccn3)CCC21
InChIInChI=1S/C18H20ClN3O2/c19-15-4-1-3-13(11-15)18(23)22-9-10-24-17-14(5-6-16(17)22)12-21-8-2-7-20-21/h1-4,7-8,11,14,16-17H,5-6,9-10,12H2
InChIKeyKQWXYYNQCIISLW-UHFFFAOYSA-N
XLogP2.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone with MolForge

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Related Compounds

[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 134078311
[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone
CID 97484651
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131659280
(3-chlorophenyl)-[4-[5-(pyrazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 59347526
[(4aR,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787865
[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97403531
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
(3-chlorophenyl)-[(2S,3S)-2-(morpholin-4-ylmethyl)-3-pyridin-3-ylmorpholin-4-yl]methanone
CID 155504237
[(4aR,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,4-difluorophenyl)methanone
CID 124869052
4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131660351
[(4aR,7aR)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 133136249
[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 95603844

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (CID 155879137) is (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is O=C(c1cccc(Cl)c1)N1CCOC2C(Cn3cccn3)CCC21.
What is the InChIKey of (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The InChIKey is KQWXYYNQCIISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-4-1-3-13(11-15)18(23)22-9-10-24-17-14(5-6-16(17)22)12-21-8-2-7-20-21/h1-4,7-8,11,14,16-17H,5-6,9-10,12H2.
What are the key properties of (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is sourced from PubChem (CID 155879137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).