(6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C19H26N2O4 — CID 67475339

IUPAC(6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=C1C[C@H]2C(OC)Nc3cc(OCCCC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C19H26N2O4/c1-5-6-7-25-17-10-14-13(9-16(17)23-3)19(22)21-11-12(2)8-15(21)18(20-14)24-4/h9-10,15,18,20H,2,5-8,11H2,1,3-4H3/t15-,18?/m0/s1
InChIKeyKSCHFJCEGFUTSS-BUSXIPJBSA-N
MW346.43 g/mol
LogP3.04
Rot. Bonds6

About (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 67475339) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID67475339
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=C1C[C@H]2C(OC)Nc3cc(OCCCC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C19H26N2O4/c1-5-6-7-25-17-10-14-13(9-16(17)23-3)19(22)21-11-12(2)8-15(21)18(20-14)24-4/h9-10,15,18,20H,2,5-8,11H2,1,3-4H3/t15-,18?/m0/s1
InChIKeyKSCHFJCEGFUTSS-BUSXIPJBSA-N
XLogP3.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11354419
(6aS)-3-[5-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58758665
3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 89082279
(6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 155215562
prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 89334051
(6aS)-3-[3-[[(6aS)-5-carboxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 130327627
(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 126739919
(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-(pentoxymethyl)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-11-one
CID 158417096
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138713294
2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
(6aS,8R)-2-butoxy-8-hydroxy-3-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 90433222
(6aS)-6-hydroxy-2-methoxy-3-(3-methoxypropoxy)-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 130327895

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 67475339) is (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1C[C@H]2C(OC)Nc3cc(OCCCC)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is KSCHFJCEGFUTSS-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-6-7-25-17-10-14-13(9-16(17)23-3)19(22)21-11-12(2)8-15(21)18(20-14)24-4/h9-10,15,18,20H,2,5-8,11H2,1,3-4H3/t15-,18?/m0/s1.
What are the key properties of (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 346.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 67475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).