9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

C16H17BrFNO3 — CID 12833519

IUPAC9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3F)cc1
InChIInChI=1S/C16H16FNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H
InChIKeyITVZWHAAGRQAJA-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.80
Rot. Bonds1

About 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 12833519) has the molecular formula C16H17BrFNO3 and a molecular weight of 370.22 g/mol. Its IUPAC name is 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
PubChem CID12833519
Molecular FormulaC16H17BrFNO3
Molecular Weight370.22 g/mol
Exact Mass369.04
IUPAC Name9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3F)cc1
InChIInChI=1S/C16H16FNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H
InChIKeyITVZWHAAGRQAJA-UHFFFAOYSA-N
XLogP2.80
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dobutamine
CID 36811
Dopexamine
CID 55483
Dobutamine Hydrochloride
CID 65324
Epinine
CID 4382
Skf 77434
CID 1241
Skf 38393
CID 1242
1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-, hydrobromide (1:1)
CID 11957552
Norbelladine
CID 416247
Levdobutamine
CID 688441
SKF-38393 hydrochloride
CID 147514
Skf-75670
CID 173871
(R)-(+)-SKF-38393 hydrochloride
CID 6852375

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (CID 12833519) is 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is Br.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3F)cc1.
What is the InChIKey of 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is ITVZWHAAGRQAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H.
What are the key properties of 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 370.22 g/mol, XLogP of 2.80, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 12833519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).