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[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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[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
SMILESCC1COC/C(=C\Nc2ccc3c(c2)N(C(=O)[C@H]2CCCCO2)Cc2cccnc2N3)O1
InChIInChI=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
InChIKeyHLXKMDGDPLEBSX-KJZBTHCSSA-N
MW436.51 g/mol
LogP3.93
Rot. Bonds3

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 CID154974389
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
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
SMILESCC1COC/C(=C\Nc2ccc3c(c2)N(C(=O)[C@H]2CCCCO2)Cc2cccnc2N3)O1
InChIInChI=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
InChIKeyHLXKMDGDPLEBSX-KJZBTHCSSA-N
XLogP3.93
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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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).

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