4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C18H15FN2 — CID 4646399

IUPAC4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESFc1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C18H15FN2/c19-15-9-7-13(8-10-15)18-17-6-3-11-21(17)16-5-2-1-4-14(16)12-20-18/h1-11,18,20H,12H2
InChIKeyKBRDRDNCEKUANR-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.81
Rot. Bonds1

About 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 4646399) has the molecular formula C18H15FN2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID4646399
Molecular FormulaC18H15FN2
Molecular Weight278.33 g/mol
Exact Mass278.12
IUPAC Name4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESFc1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C18H15FN2/c19-15-9-7-13(8-10-15)18-17-6-3-11-21(17)16-5-2-1-4-14(16)12-20-18/h1-11,18,20H,12H2
InChIKeyKBRDRDNCEKUANR-UHFFFAOYSA-N
XLogP3.81
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(3,5-difluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92735120
4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid
CID 687920
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92716447
1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone
CID 67818755
(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263780
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
7-chloro-4-[4-(1,1-difluoroethyl)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 89466298
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 70977664
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263709

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 4646399) is 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is Fc1ccc(C2NCc3ccccc3-n3cccc32)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is KBRDRDNCEKUANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2/c19-15-9-7-13(8-10-15)18-17-6-3-11-21(17)16-5-2-1-4-14(16)12-20-18/h1-11,18,20H,12H2.
What are the key properties of 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 278.33 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 4646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).