(5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C22H27ClN2O — CID 46231541

IUPAC(5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1
InChIInChI=1S/C22H27ClN2O/c1-25-10-9-17-11-21(23)22(26)12-19(17)20(14-25)16-7-5-15(6-8-16)13-24-18-3-2-4-18/h5-8,11-12,18,20,24,26H,2-4,9-10,13-14H2,1H3/t20-/m1/s1
InChIKeySNTYDMTYFDXPJP-HXUWFJFHSA-N
MW370.92 g/mol
LogP4.31
Rot. Bonds4

About (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

(5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 46231541) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name(5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID46231541
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name(5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1
InChIInChI=1S/C22H27ClN2O/c1-25-10-9-17-11-21(23)22(26)12-19(17)20(14-25)16-7-5-15(6-8-16)13-24-18-3-2-4-18/h5-8,11-12,18,20,24,26H,2-4,9-10,13-14H2,1H3/t20-/m1/s1
InChIKeySNTYDMTYFDXPJP-HXUWFJFHSA-N
XLogP4.31
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 46231541) is (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1.
What is the InChIKey of (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is SNTYDMTYFDXPJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-25-10-9-17-11-21(23)22(26)12-19(17)20(14-25)16-7-5-15(6-8-16)13-24-18-3-2-4-18/h5-8,11-12,18,20,24,26H,2-4,9-10,13-14H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
(5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 370.92 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-chloro-5-[4-[(cyclobutylamino)methyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 46231541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).