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

C26H28N4O8 — CID 53298472

IUPAC(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O.COc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O
InChIInChI=1S/2C13H14N2O4/c2*1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h2*4-7,12,16-17H,2-3H2,1H3/t2*7-,12+/m11/s1
InChIKeyDOZXCNCPKXGGBC-OWLDBDMISA-N
MW524.53 g/mol
LogP2.08
Rot. Bonds2

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

(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53298472) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID53298472
Molecular FormulaC26H28N4O8
Molecular Weight524.53 g/mol
Exact Mass524.19
IUPAC Name(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O.COc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O
InChIInChI=1S/2C13H14N2O4/c2*1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h2*4-7,12,16-17H,2-3H2,1H3/t2*7-,12+/m11/s1
InChIKeyDOZXCNCPKXGGBC-OWLDBDMISA-N
XLogP2.08
TPSA164.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(9S)-9-butoxy-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 21122827
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
(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
3,9-dihydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53462372
7,8-dimethoxy-3,3a-dihydro-1H-[1,3]oxazolo[4,3-c][1,4]benzodiazepin-10-one
CID 155445521
(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
2-methoxy-3-propan-2-yloxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 118151487
(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol
CID 139542548
3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871

Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53298472) is (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O.COc1cc2c(cc1O)N=C[C@H]1CC[C@H](O)N1C2=O.
What is the InChIKey of (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is DOZXCNCPKXGGBC-OWLDBDMISA-N. The full InChI is InChI=1S/2C13H14N2O4/c2*1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h2*4-7,12,16-17H,2-3H2,1H3/t2*7-,12+/m11/s1.
What are the key properties of (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 524.53 g/mol, XLogP of 2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53298472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).