(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride

C22H32Cl4N2O — CID 66613234

IUPAC(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride
SMILESCC1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.Cl.Cl.O
InChIInChI=1S/2C11H14ClN.2ClH.H2O/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;;/h2*2-3,6,8,13H,4-5,7H2,1H3;2*1H;1H2/t8-;;;;/m0..../s1
InChIKeyWRZCAWKMTLRWPR-USHJOAKVSA-N
MW482.32 g/mol
LogP5.20
Rot. Bonds

About (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride

(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride (PubChem CID 66613234) has the molecular formula C22H32Cl4N2O and a molecular weight of 482.32 g/mol. Its IUPAC name is (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride.

Molecular Properties

Compound Name(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride
PubChem CID66613234
Molecular FormulaC22H32Cl4N2O
Molecular Weight482.32 g/mol
Exact Mass480.13
IUPAC Name(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride
SMILESCC1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.Cl.Cl.O
InChIInChI=1S/2C11H14ClN.2ClH.H2O/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;;/h2*2-3,6,8,13H,4-5,7H2,1H3;2*1H;1H2/t8-;;;;/m0..../s1
InChIKeyWRZCAWKMTLRWPR-USHJOAKVSA-N
XLogP5.20
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride?
The IUPAC name of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride (CID 66613234) is (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride.
What is the SMILES notation for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride?
The canonical SMILES for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride is CC1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.Cl.Cl.O.
What is the InChIKey of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride?
The InChIKey is WRZCAWKMTLRWPR-USHJOAKVSA-N. The full InChI is InChI=1S/2C11H14ClN.2ClH.H2O/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;;/h2*2-3,6,8,13H,4-5,7H2,1H3;2*1H;1H2/t8-;;;;/m0..../s1.
What are the key properties of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride?
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride has a molecular weight of 482.32 g/mol, XLogP of 5.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride is sourced from PubChem (CID 66613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).