2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol

C18H15ClN2O — CID 3238364

IUPAC2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol
SMILESOc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl
InChIInChI=1S/C18H15ClN2O/c19-14-10-12(7-8-17(14)22)18-16-6-3-9-21(16)15-5-2-1-4-13(15)11-20-18/h1-10,18,20,22H,11H2
InChIKeyIOCZKEDCWYJXEJ-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.03
Rot. Bonds1

About 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol

2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol (PubChem CID 3238364) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol.

Molecular Properties

Compound Name2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol
PubChem CID3238364
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol
SMILESOc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl
InChIInChI=1S/C18H15ClN2O/c19-14-10-12(7-8-17(14)22)18-16-6-3-9-21(16)15-5-2-1-4-13(15)11-20-18/h1-10,18,20,22H,11H2
InChIKeyIOCZKEDCWYJXEJ-UHFFFAOYSA-N
XLogP4.03
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol?
The IUPAC name of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol (CID 3238364) is 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol.
What is the SMILES notation for 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol?
The canonical SMILES for 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol is Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl.
What is the InChIKey of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol?
The InChIKey is IOCZKEDCWYJXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c19-14-10-12(7-8-17(14)22)18-16-6-3-9-21(16)15-5-2-1-4-13(15)11-20-18/h1-10,18,20,22H,11H2.
What are the key properties of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol?
2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol has a molecular weight of 310.78 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol is sourced from PubChem (CID 3238364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).