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

C24H29N2O2+ — CID 7125387

IUPAC(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccc(C)cc1C)[NH2+]C2
InChIInChI=1S/C24H28N2O2/c1-5-27-22-13-18-15-25-24(19-10-9-16(3)12-17(19)4)20-8-7-11-26(20)21(18)14-23(22)28-6-2/h7-14,24-25H,5-6,15H2,1-4H3/p+1/t24-/m0/s1
InChIKeyQAFQNDBKFLYMCF-DEOSSOPVSA-O
MW377.51 g/mol
LogP4.06
Rot. Bonds5

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

(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium (PubChem CID 7125387) has the molecular formula C24H29N2O2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium.

Molecular Properties

Compound Name(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
PubChem CID7125387
Molecular FormulaC24H29N2O2+
Molecular Weight377.51 g/mol
Exact Mass377.22
IUPAC Name(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium
SMILESCCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccc(C)cc1C)[NH2+]C2
InChIInChI=1S/C24H28N2O2/c1-5-27-22-13-18-15-25-24(19-10-9-16(3)12-17(19)4)20-8-7-11-26(20)21(18)14-23(22)28-6-2/h7-14,24-25H,5-6,15H2,1-4H3/p+1/t24-/m0/s1
InChIKeyQAFQNDBKFLYMCF-DEOSSOPVSA-O
XLogP4.06
TPSA40.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The IUPAC name of (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium (CID 7125387) is (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium.
What is the SMILES notation for (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The canonical SMILES for (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium is CCOc1cc2c(cc1OCC)-n1cccc1[C@H](c1ccc(C)cc1C)[NH2+]C2.
What is the InChIKey of (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
The InChIKey is QAFQNDBKFLYMCF-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H28N2O2/c1-5-27-22-13-18-15-25-24(19-10-9-16(3)12-17(19)4)20-8-7-11-26(20)21(18)14-23(22)28-6-2/h7-14,24-25H,5-6,15H2,1-4H3/p+1/t24-/m0/s1.
What are the key properties of (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium?
(4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium has a molecular weight of 377.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dimethylphenyl)-8,9-diethoxy-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5-ium is sourced from PubChem (CID 7125387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).