(5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H13Cl2N — CID 11608308

IUPAC(5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H13Cl2N/c1-7-6-14-5-4-8-2-3-9(12)11(13)10(7)8/h2-3,7,14H,4-6H2,1H3/t7-/m1/s1
InChIKeyVUYGFWKOVMRUIC-SSDOTTSWSA-N
MW230.14 g/mol
LogP3.24
Rot. Bonds

About (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

(5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 11608308) has the molecular formula C11H13Cl2N and a molecular weight of 230.14 g/mol. Its IUPAC name is (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID11608308
Molecular FormulaC11H13Cl2N
Molecular Weight230.14 g/mol
Exact Mass229.04
IUPAC Name(5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H13Cl2N/c1-7-6-14-5-4-8-2-3-9(12)11(13)10(7)8/h2-3,7,14H,4-6H2,1H3/t7-/m1/s1
InChIKeyVUYGFWKOVMRUIC-SSDOTTSWSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 11608308) is (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is C[C@@H]1CNCCc2ccc(Cl)c(Cl)c21.
What is the InChIKey of (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is VUYGFWKOVMRUIC-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13Cl2N/c1-7-6-14-5-4-8-2-3-9(12)11(13)10(7)8/h2-3,7,14H,4-6H2,1H3/t7-/m1/s1.
What are the key properties of (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 230.14 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6,7-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 11608308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).