(6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C15H16N2O3 — CID 90669958

IUPAC(6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cccc2c1NC[C@@H]1CC(C(C)=O)=CN1C2=O
InChIInChI=1S/C15H16N2O3/c1-9(18)10-6-11-7-16-14-12(15(19)17(11)8-10)4-3-5-13(14)20-2/h3-5,8,11,16H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyLCCQQLMYXVRWOK-NSHDSACASA-N
MW272.30 g/mol
LogP1.81
Rot. Bonds2

About (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90669958) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID90669958
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cccc2c1NC[C@@H]1CC(C(C)=O)=CN1C2=O
InChIInChI=1S/C15H16N2O3/c1-9(18)10-6-11-7-16-14-12(15(19)17(11)8-10)4-3-5-13(14)20-2/h3-5,8,11,16H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyLCCQQLMYXVRWOK-NSHDSACASA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90669958) is (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cccc2c1NC[C@@H]1CC(C(C)=O)=CN1C2=O.
What is the InChIKey of (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is LCCQQLMYXVRWOK-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(18)10-6-11-7-16-14-12(15(19)17(11)8-10)4-3-5-13(14)20-2/h3-5,8,11,16H,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 272.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90669958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).