(5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C18H20ClNO — CID 14787971

IUPAC(5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCc1ccccc1[C@H]1CN(C)CCc2cc(Cl)c(O)cc21
InChIInChI=1S/C18H20ClNO/c1-12-5-3-4-6-14(12)16-11-20(2)8-7-13-9-17(19)18(21)10-15(13)16/h3-6,9-10,16,21H,7-8,11H2,1-2H3/t16-/m1/s1
InChIKeyIUSYOTYODLWHQQ-MRXNPFEDSA-N
MW301.82 g/mol
LogP3.97
Rot. Bonds1

About (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol

(5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 14787971) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name(5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID14787971
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCc1ccccc1[C@H]1CN(C)CCc2cc(Cl)c(O)cc21
InChIInChI=1S/C18H20ClNO/c1-12-5-3-4-6-14(12)16-11-20(2)8-7-13-9-17(19)18(21)10-15(13)16/h3-6,9-10,16,21H,7-8,11H2,1-2H3/t16-/m1/s1
InChIKeyIUSYOTYODLWHQQ-MRXNPFEDSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 14787971) is (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol is Cc1ccccc1[C@H]1CN(C)CCc2cc(Cl)c(O)cc21.
What is the InChIKey of (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is IUSYOTYODLWHQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12-5-3-4-6-14(12)16-11-20(2)8-7-13-9-17(19)18(21)10-15(13)16/h3-6,9-10,16,21H,7-8,11H2,1-2H3/t16-/m1/s1.
What are the key properties of (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
(5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 301.82 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-chloro-3-methyl-5-(2-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 14787971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).