(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione

C24H22N2O4 — CID 134566290

IUPAC(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESCOc1cc2c(cc1OCc1ccccc1)NC(=O)[C@@H]1CC3C=CC=CC3N1C2=O
InChIInChI=1S/C24H22N2O4/c1-29-21-12-17-18(13-22(21)30-14-15-7-3-2-4-8-15)25-23(27)20-11-16-9-5-6-10-19(16)26(20)24(17)28/h2-10,12-13,16,19-20H,11,14H2,1H3,(H,25,27)/t16?,19?,20-/m0/s1
InChIKeyZAZYVFWNPDJPDK-GQOXECLESA-N
MW402.45 g/mol
LogP3.55
Rot. Bonds4

About (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione

(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione (PubChem CID 134566290) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione.

Molecular Properties

Compound Name(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
PubChem CID134566290
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESCOc1cc2c(cc1OCc1ccccc1)NC(=O)[C@@H]1CC3C=CC=CC3N1C2=O
InChIInChI=1S/C24H22N2O4/c1-29-21-12-17-18(13-22(21)30-14-15-7-3-2-4-8-15)25-23(27)20-11-16-9-5-6-10-19(16)26(20)24(17)28/h2-10,12-13,16,19-20H,11,14H2,1H3,(H,25,27)/t16?,19?,20-/m0/s1
InChIKeyZAZYVFWNPDJPDK-GQOXECLESA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163854733
(4aS)-11-hydroxy-9-methoxy-8-phenylmethoxy-1,2,4,4a,6,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepin-5-one
CID 126757652
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515
(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
CID 122414748
(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
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
methyl 4-[3-[[(12aS)-6-hydroxy-8-methoxy-12-oxo-6,11,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6,12-dioxo-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 126589749
3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
CID 152917183
(11S)-5-methoxy-6-phenylmethoxy-13-oxa-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-2,10-dione
CID 146569290
CID 162186385
CID 162186385
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 137249377

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
The IUPAC name of (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione (CID 134566290) is (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione.
What is the SMILES notation for (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
The canonical SMILES for (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione is COc1cc2c(cc1OCc1ccccc1)NC(=O)[C@@H]1CC3C=CC=CC3N1C2=O.
What is the InChIKey of (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
The InChIKey is ZAZYVFWNPDJPDK-GQOXECLESA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-21-12-17-18(13-22(21)30-14-15-7-3-2-4-8-15)25-23(27)20-11-16-9-5-6-10-19(16)26(20)24(17)28/h2-10,12-13,16,19-20H,11,14H2,1H3,(H,25,27)/t16?,19?,20-/m0/s1.
What are the key properties of (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione has a molecular weight of 402.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione is sourced from PubChem (CID 134566290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).