9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol

C17H18ClNO3 — CID 169443410

IUPAC9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol
SMILES[2H]C1([2H])Cc2c(cc(O)c(OC)c2Cl)C(c2ccc(O)cc2)C([2H])([2H])N1
InChIInChI=1S/C17H18ClNO3/c1-22-17-15(21)8-13-12(16(17)18)6-7-19-9-14(13)10-2-4-11(20)5-3-10/h2-5,8,14,19-21H,6-7,9H2,1H3/i7D2,9D2
InChIKeyUEWJZXRBBYETAL-BSFGQKQYSA-N
MW323.81 g/mol
LogP3.04
Rot. Bonds2

About 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol

9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol (PubChem CID 169443410) has the molecular formula C17H18ClNO3 and a molecular weight of 323.81 g/mol. Its IUPAC name is 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol.

Molecular Properties

Compound Name9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol
PubChem CID169443410
Molecular FormulaC17H18ClNO3
Molecular Weight323.81 g/mol
Exact Mass323.12
IUPAC Name9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol
SMILES[2H]C1([2H])Cc2c(cc(O)c(OC)c2Cl)C(c2ccc(O)cc2)C([2H])([2H])N1
InChIInChI=1S/C17H18ClNO3/c1-22-17-15(21)8-13-12(16(17)18)6-7-19-9-14(13)10-2-4-11(20)5-3-10/h2-5,8,14,19-21H,6-7,9H2,1H3/i7D2,9D2
InChIKeyUEWJZXRBBYETAL-BSFGQKQYSA-N
XLogP3.04
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-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 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol?
The IUPAC name of 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol (CID 169443410) is 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol.
What is the SMILES notation for 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol?
The canonical SMILES for 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol is [2H]C1([2H])Cc2c(cc(O)c(OC)c2Cl)C(c2ccc(O)cc2)C([2H])([2H])N1.
What is the InChIKey of 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol?
The InChIKey is UEWJZXRBBYETAL-BSFGQKQYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-22-17-15(21)8-13-12(16(17)18)6-7-19-9-14(13)10-2-4-11(20)5-3-10/h2-5,8,14,19-21H,6-7,9H2,1H3/i7D2,9D2.
What are the key properties of 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol?
9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol has a molecular weight of 323.81 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,2,4,4-tetradeuterio-5-(4-hydroxyphenyl)-8-methoxy-3,5-dihydro-1H-3-benzazepin-7-ol is sourced from PubChem (CID 169443410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).