(3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine

C12H18FN — CID 137417370

IUPAC(3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine
SMILESCC1=C[C@@H](C)C=NC2CCC(F)C[C@H]12
InChIInChI=1S/C12H18FN/c1-8-5-9(2)11-6-10(13)3-4-12(11)14-7-8/h5,7-8,10-12H,3-4,6H2,1-2H3/t8-,10?,11-,12?/m1/s1
InChIKeyXCTYNMPERSCQNR-AKZNXDQDSA-N
MW195.28 g/mol
LogP3.16
Rot. Bonds

About (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine

(3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine (PubChem CID 137417370) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine.

Molecular Properties

Compound Name(3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine
PubChem CID137417370
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name(3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine
SMILESCC1=C[C@@H](C)C=NC2CCC(F)C[C@H]12
InChIInChI=1S/C12H18FN/c1-8-5-9(2)11-6-10(13)3-4-12(11)14-7-8/h5,7-8,10-12H,3-4,6H2,1-2H3/t8-,10?,11-,12?/m1/s1
InChIKeyXCTYNMPERSCQNR-AKZNXDQDSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine?
The IUPAC name of (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine (CID 137417370) is (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine.
What is the SMILES notation for (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine?
The canonical SMILES for (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine is CC1=C[C@@H](C)C=NC2CCC(F)C[C@H]12.
What is the InChIKey of (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine?
The InChIKey is XCTYNMPERSCQNR-AKZNXDQDSA-N. The full InChI is InChI=1S/C12H18FN/c1-8-5-9(2)11-6-10(13)3-4-12(11)14-7-8/h5,7-8,10-12H,3-4,6H2,1-2H3/t8-,10?,11-,12?/m1/s1.
What are the key properties of (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine?
(3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine has a molecular weight of 195.28 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR)-7-fluoro-3,5-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-1-benzazepine is sourced from PubChem (CID 137417370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).