9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol

C16H16ClNO2 — CID 70547630

IUPAC9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol
SMILESOC1Cc2c(Cl)cccc2C(c2ccccc2)C(O)N1
InChIInChI=1S/C16H16ClNO2/c17-13-8-4-7-11-12(13)9-14(19)18-16(20)15(11)10-5-2-1-3-6-10/h1-8,14-16,18-20H,9H2
InChIKeyXFWQNNLDAXZXLE-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.25
Rot. Bonds1

About 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol

9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol (PubChem CID 70547630) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol.

Molecular Properties

Compound Name9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol
PubChem CID70547630
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol
SMILESOC1Cc2c(Cl)cccc2C(c2ccccc2)C(O)N1
InChIInChI=1S/C16H16ClNO2/c17-13-8-4-7-11-12(13)9-14(19)18-16(20)15(11)10-5-2-1-3-6-10/h1-8,14-16,18-20H,9H2
InChIKeyXFWQNNLDAXZXLE-UHFFFAOYSA-N
XLogP2.25
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol?
The IUPAC name of 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol (CID 70547630) is 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol.
What is the SMILES notation for 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol?
The canonical SMILES for 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol is OC1Cc2c(Cl)cccc2C(c2ccccc2)C(O)N1.
What is the InChIKey of 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol?
The InChIKey is XFWQNNLDAXZXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-13-8-4-7-11-12(13)9-14(19)18-16(20)15(11)10-5-2-1-3-6-10/h1-8,14-16,18-20H,9H2.
What are the key properties of 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol?
9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol has a molecular weight of 289.76 g/mol, XLogP of 2.25, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-2,4-diol is sourced from PubChem (CID 70547630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).