(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

C14H16ClNO — CID 7056305

IUPAC(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESClc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1
InChIInChI=1S/C14H16ClNO/c15-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(12)17-16-14/h6-9,12-13H,1-5H2/t12-,13+/m1/s1
InChIKeyDVZFAPMNLBLVRC-OLZOCXBDSA-N
MW249.74 g/mol
LogP4.02
Rot. Bonds1

About (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (PubChem CID 7056305) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
PubChem CID7056305
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESClc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1
InChIInChI=1S/C14H16ClNO/c15-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(12)17-16-14/h6-9,12-13H,1-5H2/t12-,13+/m1/s1
InChIKeyDVZFAPMNLBLVRC-OLZOCXBDSA-N
XLogP4.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The IUPAC name of (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (CID 7056305) is (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The canonical SMILES for (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is Clc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1.
What is the InChIKey of (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The InChIKey is DVZFAPMNLBLVRC-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-11-8-6-10(7-9-11)14-12-4-2-1-3-5-13(12)17-16-14/h6-9,12-13H,1-5H2/t12-,13+/m1/s1.
What are the key properties of (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole has a molecular weight of 249.74 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 7056305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).