5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine

C20H22Cl2N2 — CID 551028

IUPAC5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
SMILESClc1ccc(CCN2CC3CCCN3Cc3ccccc32)cc1Cl
InChIInChI=1S/C20H22Cl2N2/c21-18-8-7-15(12-19(18)22)9-11-24-14-17-5-3-10-23(17)13-16-4-1-2-6-20(16)24/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2
InChIKeyKBPACLLRQYMJGR-UHFFFAOYSA-N
MW361.32 g/mol
LogP5.02
Rot. Bonds3

About 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine

5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine (PubChem CID 551028) has the molecular formula C20H22Cl2N2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
PubChem CID551028
Molecular FormulaC20H22Cl2N2
Molecular Weight361.32 g/mol
Exact Mass360.12
IUPAC Name5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
SMILESClc1ccc(CCN2CC3CCCN3Cc3ccccc32)cc1Cl
InChIInChI=1S/C20H22Cl2N2/c21-18-8-7-15(12-19(18)22)9-11-24-14-17-5-3-10-23(17)13-16-4-1-2-6-20(16)24/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2
InChIKeyKBPACLLRQYMJGR-UHFFFAOYSA-N
XLogP5.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8aR)-1-[2-(3,4-dichlorophenyl)ethyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridine
CID 22878400
[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
CID 124614844
5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
CID 84595628
2-[(3S)-2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 110211466
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
3-(3,4-dichlorophenyl)-N-[2-(2,3-dihydroindol-1-yl)ethyl]propanamide
CID 110301281
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 99848700
[3-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methanamine
CID 79941249
(2R)-1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586430
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586428
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3,4-dichlorophenyl)ethanol
CID 79087210

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine (CID 551028) is 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine is Clc1ccc(CCN2CC3CCCN3Cc3ccccc32)cc1Cl.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
The InChIKey is KBPACLLRQYMJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2/c21-18-8-7-15(12-19(18)22)9-11-24-14-17-5-3-10-23(17)13-16-4-1-2-6-20(16)24/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2.
What are the key properties of 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine has a molecular weight of 361.32 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenyl)ethyl]-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine is sourced from PubChem (CID 551028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).