(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium

C23H27N2O3+ — CID 7125398

IUPAC(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccccc1OC)[NH2+]C2
InChIInChI=1S/C23H26N2O3/c1-4-27-21-13-16-15-24-23(17-9-6-7-11-20(17)26-3)18-10-8-12-25(18)19(16)14-22(21)28-5-2/h6-14,23-24H,4-5,15H2,1-3H3/p+1/t23-/m0/s1
InChIKeyLBLZBOKXUQSIBQ-QHCPKHFHSA-O
MW379.48 g/mol
LogP3.45
Rot. Bonds6

About (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium

(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium (PubChem CID 7125398) has the molecular formula C23H27N2O3+ and a molecular weight of 379.48 g/mol. Its IUPAC name is (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium.

Molecular Properties

Compound Name(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
PubChem CID7125398
Molecular FormulaC23H27N2O3+
Molecular Weight379.48 g/mol
Exact Mass379.20
IUPAC Name(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccccc1OC)[NH2+]C2
InChIInChI=1S/C23H26N2O3/c1-4-27-21-13-16-15-24-23(17-9-6-7-11-20(17)26-3)18-10-8-12-25(18)19(16)14-22(21)28-5-2/h6-14,23-24H,4-5,15H2,1-3H3/p+1/t23-/m0/s1
InChIKeyLBLZBOKXUQSIBQ-QHCPKHFHSA-O
XLogP3.45
TPSA49.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7125387
3-[(4R)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium-4-yl]chromen-4-one
CID 7124644
(4R)-4-cyclohexyl-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
CID 7304608
2-(8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)-3-methoxyphenol;hydrochloride
CID 24748002
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine chloride
CID 53352447
4-(3,4-dimethoxyphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
CID 24747992
8,9-diethoxy-4-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3434254
(4R)-4-(4-chlorophenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263304
(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
(3,4-diethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733355
6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one
CID 2948734

Frequently Asked Questions

What is the IUPAC name of (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The IUPAC name of (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium (CID 7125398) is (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium.
What is the SMILES notation for (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The canonical SMILES for (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium is CCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccccc1OC)[NH2+]C2.
What is the InChIKey of (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The InChIKey is LBLZBOKXUQSIBQ-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H26N2O3/c1-4-27-21-13-16-15-24-23(17-9-6-7-11-20(17)26-3)18-10-8-12-25(18)19(16)14-22(21)28-5-2/h6-14,23-24H,4-5,15H2,1-3H3/p+1/t23-/m0/s1.
What are the key properties of (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
(4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium has a molecular weight of 379.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,9-diethoxy-4-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium is sourced from PubChem (CID 7125398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).