(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine

C14H19NO2 — CID 102165764

IUPAC(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
SMILESCOc1ccc2c(c1)CN(C)C[C@@H]1CCO[C@@H]21
InChIInChI=1S/C14H19NO2/c1-15-8-10-5-6-17-14(10)13-4-3-12(16-2)7-11(13)9-15/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-,14+/m0/s1
InChIKeyDAGDGRCUIZFQRD-IINYFYTJSA-N
MW233.31 g/mol
LogP2.22
Rot. Bonds1

About (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine

(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine (PubChem CID 102165764) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine.

Molecular Properties

Compound Name(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
PubChem CID102165764
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
SMILESCOc1ccc2c(c1)CN(C)C[C@@H]1CCO[C@@H]21
InChIInChI=1S/C14H19NO2/c1-15-8-10-5-6-17-14(10)13-4-3-12(16-2)7-11(13)9-15/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-,14+/m0/s1
InChIKeyDAGDGRCUIZFQRD-IINYFYTJSA-N
XLogP2.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine with MolForge

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Related Compounds

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CID 162061488
(4S)-7-methoxy-2-methyl-4-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 71497003
(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 141001034
7-methoxy-2-methyl-4-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 66885817
(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848228
(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848241
9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592458
7-(3-methoxyphenyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 11602362
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592449
2,6-difluoro-4-(8-methoxy-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-5-yl)phenol
CID 66964915
4-ethyl-2-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]morpholine
CID 58696203

Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine?
The IUPAC name of (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine (CID 102165764) is (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine.
What is the SMILES notation for (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine?
The canonical SMILES for (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine is COc1ccc2c(c1)CN(C)C[C@@H]1CCO[C@@H]21.
What is the InChIKey of (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine?
The InChIKey is DAGDGRCUIZFQRD-IINYFYTJSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-8-10-5-6-17-14(10)13-4-3-12(16-2)7-11(13)9-15/h3-4,7,10,14H,5-6,8-9H2,1-2H3/t10-,14+/m0/s1.
What are the key properties of (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine?
(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine has a molecular weight of 233.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine is sourced from PubChem (CID 102165764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).