9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one

C18H16N2O3 — CID 145236929

IUPAC9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1O)N=CC1(C)Cc3ccccc3N1C2=O
InChIInChI=1S/C18H16N2O3/c1-18-9-11-5-3-4-6-14(11)20(18)17(22)12-7-16(23-2)15(21)8-13(12)19-10-18/h3-8,10,21H,9H2,1-2H3
InChIKeyPKFZJJNCBXRYPQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.08
Rot. Bonds1

About 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one

9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 145236929) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID145236929
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1O)N=CC1(C)Cc3ccccc3N1C2=O
InChIInChI=1S/C18H16N2O3/c1-18-9-11-5-3-4-6-14(11)20(18)17(22)12-7-16(23-2)15(21)8-13(12)19-10-18/h3-8,10,21H,9H2,1-2H3
InChIKeyPKFZJJNCBXRYPQ-UHFFFAOYSA-N
XLogP3.08
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-hydroxyphenyl]methoxy]-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 153370008
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol
CID 139542548
2,3a-dimethyl-4H-pyrrolo[1,2-a]indol-1-one
CID 12630190
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
CID 158535895
8-ethyl-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 143515811
(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53298472
3-methoxy-9,10-dihydrophenanthren-2-ol
CID 14386782
8-methoxy-9-nitroso-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 139542623
6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one
CID 163445536

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one (CID 145236929) is 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1O)N=CC1(C)Cc3ccccc3N1C2=O.
What is the InChIKey of 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is PKFZJJNCBXRYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-18-9-11-5-3-4-6-14(11)20(18)17(22)12-7-16(23-2)15(21)8-13(12)19-10-18/h3-8,10,21H,9H2,1-2H3.
What are the key properties of 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one?
9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 308.34 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-8-methoxy-12a-methyl-13H-indolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 145236929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).