(9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C17H22N2O4 — CID 21122827

IUPAC(9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCCO[C@H]1CCC2C=Nc3cc(O)c(OC)cc3C(=O)N21
InChIInChI=1S/C17H22N2O4/c1-3-4-7-23-16-6-5-11-10-18-13-9-14(20)15(22-2)8-12(13)17(21)19(11)16/h8-11,16,20H,3-7H2,1-2H3/t11?,16-/m0/s1
InChIKeyFDSPBNWXVRMSHO-NBFOKTCDSA-N
MW318.37 g/mol
LogP2.86
Rot. Bonds5

About (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 21122827) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID21122827
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCCCO[C@H]1CCC2C=Nc3cc(O)c(OC)cc3C(=O)N21
InChIInChI=1S/C17H22N2O4/c1-3-4-7-23-16-6-5-11-10-18-13-9-14(20)15(22-2)8-12(13)17(21)19(11)16/h8-11,16,20H,3-7H2,1-2H3/t11?,16-/m0/s1
InChIKeyFDSPBNWXVRMSHO-NBFOKTCDSA-N
XLogP2.86
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53298472
8-ethyl-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 143515811
(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 164669309
3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
CID 122414565
(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
(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
CID 158035407
(6aS,8S)-3-[3-[[(6aS,8S)-8-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 158501141
3-[3-[[(6aS)-8-hydroxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 167165899
3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
(6aS)-3-butoxy-8-(3-fluoro-4-methoxyphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 146319685
2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552

Frequently Asked Questions

What is the IUPAC name of (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 21122827) is (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCCCO[C@H]1CCC2C=Nc3cc(O)c(OC)cc3C(=O)N21.
What is the InChIKey of (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is FDSPBNWXVRMSHO-NBFOKTCDSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-4-7-23-16-6-5-11-10-18-13-9-14(20)15(22-2)8-12(13)17(21)19(11)16/h8-11,16,20H,3-7H2,1-2H3/t11?,16-/m0/s1.
What are the key properties of (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 318.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 21122827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).