(3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one

C17H22N2O4 — CID 101351226

IUPAC(3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one
SMILESCO[C@H]1C(=O)N2CCCC[C@@H]2CN[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c1-21-16-15(11-5-6-13-14(8-11)23-10-22-13)18-9-12-4-2-3-7-19(12)17(16)20/h5-6,8,12,15-16,18H,2-4,7,9-10H2,1H3/t12-,15+,16-/m1/s1
InChIKeyXRQRDGNOBAZECL-UHOFOFEASA-N
MW318.37 g/mol
LogP1.46
Rot. Bonds2

About (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one

(3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one (PubChem CID 101351226) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one
PubChem CID101351226
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one
SMILESCO[C@H]1C(=O)N2CCCC[C@@H]2CN[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c1-21-16-15(11-5-6-13-14(8-11)23-10-22-13)18-9-12-4-2-3-7-19(12)17(16)20/h5-6,8,12,15-16,18H,2-4,7,9-10H2,1H3/t12-,15+,16-/m1/s1
InChIKeyXRQRDGNOBAZECL-UHOFOFEASA-N
XLogP1.46
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one (CID 101351226) is (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one is CO[C@H]1C(=O)N2CCCC[C@@H]2CN[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one?
The InChIKey is XRQRDGNOBAZECL-UHOFOFEASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-21-16-15(11-5-6-13-14(8-11)23-10-22-13)18-9-12-4-2-3-7-19(12)17(16)20/h5-6,8,12,15-16,18H,2-4,7,9-10H2,1H3/t12-,15+,16-/m1/s1.
What are the key properties of (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one?
(3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one has a molecular weight of 318.37 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 101351226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).