(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol

C18H16N2O2 — CID 139542548

IUPAC(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol
SMILESC=C1c2cc(OC)c(O)cc2N=C[C@@H]2Cc3ccccc3N12
InChIInChI=1S/C18H16N2O2/c1-11-14-8-18(22-2)17(21)9-15(14)19-10-13-7-12-5-3-4-6-16(12)20(11)13/h3-6,8-10,13,21H,1,7H2,2H3/t13-/m0/s1
InChIKeyCUZFCXNPLPOJOI-ZDUSSCGKSA-N
MW292.34 g/mol
LogP3.52
Rot. Bonds1

About (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol

(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol (PubChem CID 139542548) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol.

Molecular Properties

Compound Name(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol
PubChem CID139542548
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol
SMILESC=C1c2cc(OC)c(O)cc2N=C[C@@H]2Cc3ccccc3N12
InChIInChI=1S/C18H16N2O2/c1-11-14-8-18(22-2)17(21)9-15(14)19-10-13-7-12-5-3-4-6-16(12)20(11)13/h3-6,8-10,13,21H,1,7H2,2H3/t13-/m0/s1
InChIKeyCUZFCXNPLPOJOI-ZDUSSCGKSA-N
XLogP3.52
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol with MolForge

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Related Compounds

(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)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
8-methoxy-9-nitroso-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 139542623
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90768707
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 123805016
methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate
CID 90260047
(12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 122413128
amino (12aS)-9-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]peroxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 155174685
9-[[3-[(dimethylamino)methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 153369981

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol?
The IUPAC name of (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol (CID 139542548) is (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol.
What is the SMILES notation for (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol?
The canonical SMILES for (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol is C=C1c2cc(OC)c(O)cc2N=C[C@@H]2Cc3ccccc3N12.
What is the InChIKey of (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol?
The InChIKey is CUZFCXNPLPOJOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-11-14-8-18(22-2)17(21)9-15(14)19-10-13-7-12-5-3-4-6-16(12)20(11)13/h3-6,8-10,13,21H,1,7H2,2H3/t13-/m0/s1.
What are the key properties of (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol?
(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol has a molecular weight of 292.34 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol is sourced from PubChem (CID 139542548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).