1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one

C19H26N2O2 — CID 96519753

IUPAC1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
SMILESC=CCOCCCC(=O)N1C[C@H]2CCCN2Cc2ccccc21
InChIInChI=1S/C19H26N2O2/c1-2-12-23-13-6-10-19(22)21-15-17-8-5-11-20(17)14-16-7-3-4-9-18(16)21/h2-4,7,9,17H,1,5-6,8,10-15H2/t17-/m1/s1
InChIKeyZQXWHIUUZDPPQP-QGZVFWFLSA-N
MW314.43 g/mol
LogP2.98
Rot. Bonds6

About 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one

1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one (PubChem CID 96519753) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one.

Molecular Properties

Compound Name1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
PubChem CID96519753
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
SMILESC=CCOCCCC(=O)N1C[C@H]2CCCN2Cc2ccccc21
InChIInChI=1S/C19H26N2O2/c1-2-12-23-13-6-10-19(22)21-15-17-8-5-11-20(17)14-16-7-3-4-9-18(16)21/h2-4,7,9,17H,1,5-6,8,10-15H2/t17-/m1/s1
InChIKeyZQXWHIUUZDPPQP-QGZVFWFLSA-N
XLogP2.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
CID 132971574
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
(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
(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
6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
CID 138052441
2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
CID 126775093
[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
CID 124614844
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
CID 92707692
2-chloro-1-(3-pyrrolidin-1-yl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 170442480
1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-prop-2-enoxybutan-1-one
CID 111561657
1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 54086773

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one?
The IUPAC name of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one (CID 96519753) is 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one.
What is the SMILES notation for 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one?
The canonical SMILES for 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one is C=CCOCCCC(=O)N1C[C@H]2CCCN2Cc2ccccc21.
What is the InChIKey of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one?
The InChIKey is ZQXWHIUUZDPPQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-12-23-13-6-10-19(22)21-15-17-8-5-11-20(17)14-16-7-3-4-9-18(16)21/h2-4,7,9,17H,1,5-6,8,10-15H2/t17-/m1/s1.
What are the key properties of 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one?
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one has a molecular weight of 314.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one is sourced from PubChem (CID 96519753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).