prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C22H22N2O5 — CID 160500069

IUPACprop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
SMILESC=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2c3ccccc3C[C@H]2[C@@H]1O
InChIInChI=1S/C22H22N2O5/c1-4-9-29-22(27)24-17-10-13(2)19(28-3)12-15(17)20(25)23-16-8-6-5-7-14(16)11-18(23)21(24)26/h4-8,10,12,18,21,26H,1,9,11H2,2-3H3/t18-,21-/m0/s1
InChIKeyYYOKHJARCDOZIQ-RXVVDRJESA-N
MW394.43 g/mol
LogP3.04
Rot. Bonds3

About prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 160500069) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
PubChem CID160500069
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameprop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
SMILESC=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2c3ccccc3C[C@H]2[C@@H]1O
InChIInChI=1S/C22H22N2O5/c1-4-9-29-22(27)24-17-10-13(2)19(28-3)12-15(17)20(25)23-16-8-6-5-7-14(16)11-18(23)21(24)26/h4-8,10,12,18,21,26H,1,9,11H2,2-3H3/t18-,21-/m0/s1
InChIKeyYYOKHJARCDOZIQ-RXVVDRJESA-N
XLogP3.04
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 163667295
CID 161365857
CID 161365857
prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 160881399
prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 163467556
2-[[(6aS)-2-methoxy-6-methyl-14-oxo-5-prop-2-enoxycarbonyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]acetic acid
CID 134449872
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
prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 156673632
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-methylphenyl]carbamate
CID 160757016
prop-2-enyl (6aS)-2,6-dimethoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-methyl-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,9,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159749487
prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[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-carboxylate
CID 126748933
prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 148835832

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The IUPAC name of prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 160500069) is prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.
What is the SMILES notation for prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The canonical SMILES for prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is C=CCOC(=O)N1c2cc(C)c(OC)cc2C(=O)N2c3ccccc3C[C@H]2[C@@H]1O.
What is the InChIKey of prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
The InChIKey is YYOKHJARCDOZIQ-RXVVDRJESA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-9-29-22(27)24-17-10-13(2)19(28-3)12-15(17)20(25)23-16-8-6-5-7-14(16)11-18(23)21(24)26/h4-8,10,12,18,21,26H,1,9,11H2,2-3H3/t18-,21-/m0/s1.
What are the key properties of prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?
prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 160500069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).