(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole

C18H19NO — CID 67166354

IUPAC(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
SMILESc1ccc(N2C[C@@H]3CCOc4ccccc4[C@H]3C2)cc1
InChIInChI=1S/C18H19NO/c1-2-6-15(7-3-1)19-12-14-10-11-20-18-9-5-4-8-16(18)17(14)13-19/h1-9,14,17H,10-13H2/t14-,17-/m0/s1
InChIKeySIPMFPFJGLIIPC-YOEHRIQHSA-N
MW265.36 g/mol
LogP3.69
Rot. Bonds1

About (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole

(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67166354) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67166354
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
SMILESc1ccc(N2C[C@@H]3CCOc4ccccc4[C@H]3C2)cc1
InChIInChI=1S/C18H19NO/c1-2-6-15(7-3-1)19-12-14-10-11-20-18-9-5-4-8-16(18)17(14)13-19/h1-9,14,17H,10-13H2/t14-,17-/m0/s1
InChIKeySIPMFPFJGLIIPC-YOEHRIQHSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole with MolForge

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Related Compounds

2-(3-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
CID 67470796
(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine
CID 165145899
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
CID 67167210
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229
1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
CID 13149080
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]acetic acid
CID 104768932
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
(4R)-N-iodo-3,4-dihydro-2H-chromen-4-amine
CID 163411426
(2R,6R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylmorpholine-4-sulfonamide
CID 51930254
[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]methanamine
CID 113451461

Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole (CID 67166354) is (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole is c1ccc(N2C[C@@H]3CCOc4ccccc4[C@H]3C2)cc1.
What is the InChIKey of (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is SIPMFPFJGLIIPC-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H19NO/c1-2-6-15(7-3-1)19-12-14-10-11-20-18-9-5-4-8-16(18)17(14)13-19/h1-9,14,17H,10-13H2/t14-,17-/m0/s1.
What are the key properties of (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 265.36 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67166354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).