[8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone

C24H28N4O4 — CID 154974389

About [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone

[8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone (PubChem CID 154974389) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone.

Molecular Properties

• Compound Name: [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
• PubChem CID: 154974389
• Molecular Formula: C24H28N4O4
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
• SMILES: CC1COC/C(=C\Nc2ccc3c(c2)N(C(=O)[C@H]2CCCCO2)Cc2cccnc2N3)O1
• InChI: InChI=1S/C24H28N4O4/c1-16-14-30-15-19(32-16)12-26-18-7-8-20-21(11-18)28(24(29)22-6-2-3-10-31-22)13-17-5-4-9-25-23(17)27-20/h4-5,7-9,11-12,16,22,26H,2-3,6,10,13-15H2,1H3,(H,25,27)/b19-12+/t16?,22-/m1/s1
• InChIKey: HLXKMDGDPLEBSX-KJZBTHCSSA-N
• XLogP: 3.93
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?

The IUPAC name of [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone (CID 154974389) is [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone.

What is the SMILES notation for [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?

The canonical SMILES for [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone is CC1COC/C(=C\Nc2ccc3c(c2)N(C(=O)[C@H]2CCCCO2)Cc2cccnc2N3)O1.

What is the InChIKey of [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?

The InChIKey is HLXKMDGDPLEBSX-KJZBTHCSSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16-14-30-15-19(32-16)12-26-18-7-8-20-21(11-18)28(24(29)22-6-2-3-10-31-22)13-17-5-4-9-25-23(17)27-20/h4-5,7-9,11-12,16,22,26H,2-3,6,10,13-15H2,1H3,(H,25,27)/b19-12+/t16?,22-/m1/s1.

What are the key properties of [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?

[8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone has a molecular weight of 436.51 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[(E)-(6-methyl-1,4-dioxan-2-ylidene)methyl]amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone is sourced from PubChem (CID 154974389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).