7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C20H17ClF2N2 — CID 89466298

IUPAC7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCC(F)(F)c1ccc(C2NCc3c(Cl)cccc3-n3cccc32)cc1
InChIInChI=1S/C20H17ClF2N2/c1-20(22,23)14-9-7-13(8-10-14)19-18-6-3-11-25(18)17-5-2-4-16(21)15(17)12-24-19/h2-11,19,24H,12H2,1H3
InChIKeyJBWOIWGVCVCTJR-UHFFFAOYSA-N
MW358.82 g/mol
LogP5.43
Rot. Bonds2

About 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 89466298) has the molecular formula C20H17ClF2N2 and a molecular weight of 358.82 g/mol. Its IUPAC name is 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID89466298
Molecular FormulaC20H17ClF2N2
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCC(F)(F)c1ccc(C2NCc3c(Cl)cccc3-n3cccc32)cc1
InChIInChI=1S/C20H17ClF2N2/c1-20(22,23)14-9-7-13(8-10-14)19-18-6-3-11-25(18)17-5-2-4-16(21)15(17)12-24-19/h2-11,19,24H,12H2,1H3
InChIKeyJBWOIWGVCVCTJR-UHFFFAOYSA-N
XLogP5.43
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.82
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 89466298) is 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is CC(F)(F)c1ccc(C2NCc3c(Cl)cccc3-n3cccc32)cc1.
What is the InChIKey of 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is JBWOIWGVCVCTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2/c1-20(22,23)14-9-7-13(8-10-14)19-18-6-3-11-25(18)17-5-2-4-16(21)15(17)12-24-19/h2-11,19,24H,12H2,1H3.
What are the key properties of 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 358.82 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 89466298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).