3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol

C16H18ClNO3 — CID 114726928

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol
SMILESOC(c1cc2cccc(Cl)c2o1)C1CN2CCCC2CO1
InChIInChI=1S/C16H18ClNO3/c17-12-5-1-3-10-7-13(21-16(10)12)15(19)14-8-18-6-2-4-11(18)9-20-14/h1,3,5,7,11,14-15,19H,2,4,6,8-9H2
InChIKeyUBAYVRVDVJIQJX-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.98
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol (PubChem CID 114726928) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol
PubChem CID114726928
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol
SMILESOC(c1cc2cccc(Cl)c2o1)C1CN2CCCC2CO1
InChIInChI=1S/C16H18ClNO3/c17-12-5-1-3-10-7-13(21-16(10)12)15(19)14-8-18-6-2-4-11(18)9-20-14/h1,3,5,7,11,14-15,19H,2,4,6,8-9H2
InChIKeyUBAYVRVDVJIQJX-UHFFFAOYSA-N
XLogP2.98
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol with MolForge

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Launch Full Analysis

Related Compounds

(7-chloro-1-benzofuran-2-yl)-cyclopentylmethanol
CID 114723689
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(quinolin-8-yl)methanol
CID 81210526
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(quinolin-3-yl)methanol
CID 79094362
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3,4-dichlorophenyl)ethanol
CID 79087210
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-chloro-5-fluorophenyl)ethanol
CID 102618123
(7-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanol
CID 114726690
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-cyclobutylphenyl)methanol
CID 116505824
[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(1-benzofuran-2-yl)methyl]hydrazine
CID 105245205
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-fluoro-2-methylphenyl)methanol
CID 79087688
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(furan-2-yl)ethanol
CID 83174692
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857751
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanol
CID 82822204

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol (CID 114726928) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol is OC(c1cc2cccc(Cl)c2o1)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol?
The InChIKey is UBAYVRVDVJIQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-12-5-1-3-10-7-13(21-16(10)12)15(19)14-8-18-6-2-4-11(18)9-20-14/h1,3,5,7,11,14-15,19H,2,4,6,8-9H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol has a molecular weight of 307.78 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(7-chloro-1-benzofuran-2-yl)methanol is sourced from PubChem (CID 114726928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).