(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione

C21H22N2O4 — CID 122414748

IUPAC(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C(=O)N2
InChIInChI=1S/C21H22N2O4/c1-3-4-9-27-19-12-15-14(11-18(19)26-2)21(25)23-16-8-6-5-7-13(16)10-17(23)20(24)22-15/h5-8,11-12,17H,3-4,9-10H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyWCVKVTXVLLVKQL-KRWDZBQOSA-N
MW366.42 g/mol
LogP3.40
Rot. Bonds5

About (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione

(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione (PubChem CID 122414748) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione.

Molecular Properties

Compound Name(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
PubChem CID122414748
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
SMILESCCCCOc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C(=O)N2
InChIInChI=1S/C21H22N2O4/c1-3-4-9-27-19-12-15-14(11-18(19)26-2)21(25)23-16-8-6-5-7-13(16)10-17(23)20(24)22-15/h5-8,11-12,17H,3-4,9-10H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyWCVKVTXVLLVKQL-KRWDZBQOSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 70863616
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-[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
(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
(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 68829042
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
(12aS)-8-methoxy-9-phenylmethoxy-11,12a,13,13a-tetrahydro-4aH-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
CID 134566290
(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 154625411
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478537
9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 91564838
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
CID 158535895

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
The IUPAC name of (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione (CID 122414748) is (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione.
What is the SMILES notation for (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
The canonical SMILES for (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione is CCCCOc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1C(=O)N2.
What is the InChIKey of (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
The InChIKey is WCVKVTXVLLVKQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-4-9-27-19-12-15-14(11-18(19)26-2)21(25)23-16-8-6-5-7-13(16)10-17(23)20(24)22-15/h5-8,11-12,17H,3-4,9-10H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione?
(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione has a molecular weight of 366.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione is sourced from PubChem (CID 122414748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).