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

C20H20N2O — CID 92716447

IUPAC(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C20H20N2O/c1-2-23-17-11-9-15(10-12-17)20-19-8-5-13-22(19)18-7-4-3-6-16(18)14-21-20/h3-13,20-21H,2,14H2,1H3/t20-/m0/s1
InChIKeyONXLIUNNXSDQNM-FQEVSTJZSA-N
MW304.39 g/mol
LogP4.07
Rot. Bonds3

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

(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 92716447) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID92716447
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C20H20N2O/c1-2-23-17-11-9-15(10-12-17)20-19-8-5-13-22(19)18-7-4-3-6-16(18)14-21-20/h3-13,20-21H,2,14H2,1H3/t20-/m0/s1
InChIKeyONXLIUNNXSDQNM-FQEVSTJZSA-N
XLogP4.07
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4646399
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
4-[(4S)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl]benzoic acid
CID 687920
1-(4-ethoxyphenyl)-2,3-dihydro-1H-isoindole
CID 65042203
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
(4R)-4-(3,5-difluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92735120
(4R)-8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263709
8,9-diethoxy-4-(4-propan-2-ylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352361
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
CID 24747992
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352447
(4R)-N,4-bis(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747287

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 92716447) is (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is CCOc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1.
What is the InChIKey of (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is ONXLIUNNXSDQNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-23-17-11-9-15(10-12-17)20-19-8-5-13-22(19)18-7-4-3-6-16(18)14-21-20/h3-13,20-21H,2,14H2,1H3/t20-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 304.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 92716447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).