4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C19H17FN2O — CID 4084710

IUPAC4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCOc1cc(C2NCc3ccccc3-n3cccc32)ccc1F
InChIInChI=1S/C19H17FN2O/c1-23-18-11-13(8-9-15(18)20)19-17-7-4-10-22(17)16-6-3-2-5-14(16)12-21-19/h2-11,19,21H,12H2,1H3
InChIKeyADKORIBAHBCONO-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.82
Rot. Bonds2

About 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 4084710) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID4084710
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCOc1cc(C2NCc3ccccc3-n3cccc32)ccc1F
InChIInChI=1S/C19H17FN2O/c1-23-18-11-13(8-9-15(18)20)19-17-7-4-10-22(17)16-6-3-2-5-14(16)12-21-19/h2-11,19,21H,12H2,1H3
InChIKeyADKORIBAHBCONO-UHFFFAOYSA-N
XLogP3.82
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 4084710) is 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is COc1cc(C2NCc3ccccc3-n3cccc32)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is ADKORIBAHBCONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-23-18-11-13(8-9-15(18)20)19-17-7-4-10-22(17)16-6-3-2-5-14(16)12-21-19/h2-11,19,21H,12H2,1H3.
What are the key properties of 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 308.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 4084710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).