N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide

C16H19N3O4 — CID 9424296

IUPACN-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C16H19N3O4/c1-23-9-14(20)17-10-6-7-19-13(8-10)15(21)18-12-5-3-2-4-11(12)16(19)22/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H,18,21)/t10-,13-/m0/s1
InChIKeyAOOZUEHGECDCBO-GWCFXTLKSA-N
MW317.35 g/mol
LogP0.37
Rot. Bonds3

About N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide

N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide (PubChem CID 9424296) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
PubChem CID9424296
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC NameN-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C16H19N3O4/c1-23-9-14(20)17-10-6-7-19-13(8-10)15(21)18-12-5-3-2-4-11(12)16(19)22/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H,18,21)/t10-,13-/m0/s1
InChIKeyAOOZUEHGECDCBO-GWCFXTLKSA-N
XLogP0.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
The IUPAC name of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide (CID 9424296) is N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1.
What is the InChIKey of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
The InChIKey is AOOZUEHGECDCBO-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-23-9-14(20)17-10-6-7-19-13(8-10)15(21)18-12-5-3-2-4-11(12)16(19)22/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H,18,21)/t10-,13-/m0/s1.
What are the key properties of N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide?
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide has a molecular weight of 317.35 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide is sourced from PubChem (CID 9424296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).