(5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C17H17ClFN — CID 66906043

IUPAC(5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@H]1CNCCc2cc(-c3ccccc3F)c(Cl)cc21
InChIInChI=1S/C17H17ClFN/c1-11-10-20-7-6-12-8-15(16(18)9-14(11)12)13-4-2-3-5-17(13)19/h2-5,8-9,11,20H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyCKXNNAQKSQRYNX-NSHDSACASA-N
MW289.78 g/mol
LogP4.40
Rot. Bonds1

About (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

(5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 66906043) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID66906043
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name(5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@H]1CNCCc2cc(-c3ccccc3F)c(Cl)cc21
InChIInChI=1S/C17H17ClFN/c1-11-10-20-7-6-12-8-15(16(18)9-14(11)12)13-4-2-3-5-17(13)19/h2-5,8-9,11,20H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyCKXNNAQKSQRYNX-NSHDSACASA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 66906043) is (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is C[C@H]1CNCCc2cc(-c3ccccc3F)c(Cl)cc21.
What is the InChIKey of (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is CKXNNAQKSQRYNX-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClFN/c1-11-10-20-7-6-12-8-15(16(18)9-14(11)12)13-4-2-3-5-17(13)19/h2-5,8-9,11,20H,6-7,10H2,1H3/t11-/m0/s1.
What are the key properties of (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 289.78 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-8-(2-fluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 66906043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).