9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

C48H49Cl2N3O6 — CID 158021025

IUPAC9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESOc1cc2c(cc1Cl)CCNCC2c1ccccc1.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIInChI=1S/C16H16ClNO3.C16H16ClNO.C16H17NO2/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-4,7,13,18-21H,5-6,8H2;1-5,8-9,14,18-19H,6-7,10H2;1-5,8-9,14,17-19H,6-7,10H2
InChIKeyFGBGWBICMQXBCQ-UHFFFAOYSA-N
MW834.84 g/mol
LogP8.43
Rot. Bonds3

About 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (PubChem CID 158021025) has the molecular formula C48H49Cl2N3O6 and a molecular weight of 834.84 g/mol. Its IUPAC name is 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
PubChem CID158021025
Molecular FormulaC48H49Cl2N3O6
Molecular Weight834.84 g/mol
Exact Mass833.30
IUPAC Name9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESOc1cc2c(cc1Cl)CCNCC2c1ccccc1.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIInChI=1S/C16H16ClNO3.C16H16ClNO.C16H17NO2/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-4,7,13,18-21H,5-6,8H2;1-5,8-9,14,18-19H,6-7,10H2;1-5,8-9,14,17-19H,6-7,10H2
InChIKeyFGBGWBICMQXBCQ-UHFFFAOYSA-N
XLogP8.43
TPSA157.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.84
LogP ≤ 58.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The IUPAC name of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (CID 158021025) is 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.
What is the SMILES notation for 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The canonical SMILES for 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is Oc1cc2c(cc1Cl)CCNCC2c1ccccc1.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1.
What is the InChIKey of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The InChIKey is FGBGWBICMQXBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3.C16H16ClNO.C16H17NO2/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-4,7,13,18-21H,5-6,8H2;1-5,8-9,14,18-19H,6-7,10H2;1-5,8-9,14,17-19H,6-7,10H2.
What are the key properties of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol has a molecular weight of 834.84 g/mol, XLogP of 8.43, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol;5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is sourced from PubChem (CID 158021025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).