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

C13H14N2O3 — CID 10422013

IUPAC(6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C13H14N2O3/c1-18-12-6-10-9(5-11(12)16)13(17)15-4-2-3-8(15)7-14-10/h5-8,16H,2-4H2,1H3/t8-/m0/s1
InChIKeyKZQGSWDWCRWKSC-QMMMGPOBSA-N
MW246.27 g/mol
LogP1.72
Rot. Bonds1

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

(6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 10422013) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID10422013
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C13H14N2O3/c1-18-12-6-10-9(5-11(12)16)13(17)15-4-2-3-8(15)7-14-10/h5-8,16H,2-4H2,1H3/t8-/m0/s1
InChIKeyKZQGSWDWCRWKSC-QMMMGPOBSA-N
XLogP1.72
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 10422013) is (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1O)C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is KZQGSWDWCRWKSC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-12-6-10-9(5-11(12)16)13(17)15-4-2-3-8(15)7-14-10/h5-8,16H,2-4H2,1H3/t8-/m0/s1.
What are the key properties of (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 246.27 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-hydroxy-3-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 10422013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).