3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol

C20H29NO2 — CID 21330576

IUPAC3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol
SMILESOc1cccc(C23CCCC2CN(CC2CCOC2)CCC3)c1
InChIInChI=1S/C20H29NO2/c22-19-6-1-4-17(12-19)20-8-2-5-18(20)14-21(10-3-9-20)13-16-7-11-23-15-16/h1,4,6,12,16,18,22H,2-3,5,7-11,13-15H2
InChIKeyGCGDAKAEBVXKSM-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.56
Rot. Bonds3

About 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol

3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol (PubChem CID 21330576) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol.

Molecular Properties

Compound Name3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol
PubChem CID21330576
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol
SMILESOc1cccc(C23CCCC2CN(CC2CCOC2)CCC3)c1
InChIInChI=1S/C20H29NO2/c22-19-6-1-4-17(12-19)20-8-2-5-18(20)14-21(10-3-9-20)13-16-7-11-23-15-16/h1,4,6,12,16,18,22H,2-3,5,7-11,13-15H2
InChIKeyGCGDAKAEBVXKSM-UHFFFAOYSA-N
XLogP3.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol with MolForge

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Related Compounds

3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
CID 22818575
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol?
The IUPAC name of 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol (CID 21330576) is 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol.
What is the SMILES notation for 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol?
The canonical SMILES for 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol is Oc1cccc(C23CCCC2CN(CC2CCOC2)CCC3)c1.
What is the InChIKey of 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol?
The InChIKey is GCGDAKAEBVXKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c22-19-6-1-4-17(12-19)20-8-2-5-18(20)14-21(10-3-9-20)13-16-7-11-23-15-16/h1,4,6,12,16,18,22H,2-3,5,7-11,13-15H2.
What are the key properties of 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol?
3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol has a molecular weight of 315.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol is sourced from PubChem (CID 21330576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).