3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde

C18H20N2O4 — CID 122414565

IUPAC3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1C=C(C=O)CC1C=N2
InChIInChI=1S/C18H20N2O4/c1-3-4-5-24-17-8-15-14(7-16(17)23-2)18(22)20-10-12(11-21)6-13(20)9-19-15/h7-11,13H,3-6H2,1-2H3
InChIKeyHCENSOBCNXEZTR-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.89
Rot. Bonds6

About 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde

3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde (PubChem CID 122414565) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde.

Molecular Properties

Compound Name3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
PubChem CID122414565
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1C=C(C=O)CC1C=N2
InChIInChI=1S/C18H20N2O4/c1-3-4-5-24-17-8-15-14(7-16(17)23-2)18(22)20-10-12(11-21)6-13(20)9-19-15/h7-11,13H,3-6H2,1-2H3
InChIKeyHCENSOBCNXEZTR-UHFFFAOYSA-N
XLogP2.89
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 165042798
(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 146319685
4-[2-methoxy-3-[5-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 75112555
(6aS)-3-ethoxy-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122489118
4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzaldehyde
CID 121323618
methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate
CID 140504023
3-[3-[[(6aS)-8-hydroxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 167165899
3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512578
(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 164669309
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138512557
3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 155160741

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde?
The IUPAC name of 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde (CID 122414565) is 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde.
What is the SMILES notation for 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde?
The canonical SMILES for 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde is CCCCOc1cc2c(cc1OC)C(=O)N1C=C(C=O)CC1C=N2.
What is the InChIKey of 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde?
The InChIKey is HCENSOBCNXEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-4-5-24-17-8-15-14(7-16(17)23-2)18(22)20-10-12(11-21)6-13(20)9-19-15/h7-11,13H,3-6H2,1-2H3.
What are the key properties of 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde?
3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde has a molecular weight of 328.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde is sourced from PubChem (CID 122414565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).