(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C22H23ClN2O2 — CID 1263304

IUPAC(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(Cl)cc1)NC2
InChIInChI=1S/C22H23ClN2O2/c1-3-26-20-12-16-14-24-22(15-7-9-17(23)10-8-15)18-6-5-11-25(18)19(16)13-21(20)27-4-2/h5-13,22,24H,3-4,14H2,1-2H3/t22-/m1/s1
InChIKeyXSFIKCCVRWPVDR-JOCHJYFZSA-N
MW382.89 g/mol
LogP5.12
Rot. Bonds5

About (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 1263304) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID1263304
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(Cl)cc1)NC2
InChIInChI=1S/C22H23ClN2O2/c1-3-26-20-12-16-14-24-22(15-7-9-17(23)10-8-15)18-6-5-11-25(18)19(16)13-21(20)27-4-2/h5-13,22,24H,3-4,14H2,1-2H3/t22-/m1/s1
InChIKeyXSFIKCCVRWPVDR-JOCHJYFZSA-N
XLogP5.12
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
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
2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
CID 24748002
(4S)-4-(4-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 92716447
4-(4-fluoro-3-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4084710
(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7304608
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
4-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 4646399
(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125398

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 1263304) is (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is CCOc1cc2c(cc1OCC)-n1cccc1[C@@H](c1ccc(Cl)cc1)NC2.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is XSFIKCCVRWPVDR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-3-26-20-12-16-14-24-22(15-7-9-17(23)10-8-15)18-6-5-11-25(18)19(16)13-21(20)27-4-2/h5-13,22,24H,3-4,14H2,1-2H3/t22-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 382.89 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 1263304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).