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

C23H27N3O4 — CID 145094591

IUPAC[8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
SMILESCC1OCCOC1c1ccc2c(c1)N(C(=O)[C@H]1CCCCO1)Cc1cccnc1N2
InChIInChI=1S/C23H27N3O4/c1-15-21(30-12-11-28-15)16-7-8-18-19(13-16)26(23(27)20-6-2-3-10-29-20)14-17-5-4-9-24-22(17)25-18/h4-5,7-9,13,15,20-21H,2-3,6,10-12,14H2,1H3,(H,24,25)/t15?,20-,21?/m1/s1
InChIKeyYTEMFLDVAGISGI-VZDHWGDASA-N
MW409.49 g/mol
LogP3.72
Rot. Bonds2

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

[8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone (PubChem CID 145094591) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone.

Molecular Properties

Compound Name[8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
PubChem CID145094591
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone
SMILESCC1OCCOC1c1ccc2c(c1)N(C(=O)[C@H]1CCCCO1)Cc1cccnc1N2
InChIInChI=1S/C23H27N3O4/c1-15-21(30-12-11-28-15)16-7-8-18-19(13-16)26(23(27)20-6-2-3-10-29-20)14-17-5-4-9-24-22(17)25-18/h4-5,7-9,13,15,20-21H,2-3,6,10-12,14H2,1H3,(H,24,25)/t15?,20-,21?/m1/s1
InChIKeyYTEMFLDVAGISGI-VZDHWGDASA-N
XLogP3.72
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(3-methyl-1,4-dioxan-2-yl)-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-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?
The IUPAC name of [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone (CID 145094591) is [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone.
What is the SMILES notation for [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?
The canonical SMILES for [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone is CC1OCCOC1c1ccc2c(c1)N(C(=O)[C@H]1CCCCO1)Cc1cccnc1N2.
What is the InChIKey of [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?
The InChIKey is YTEMFLDVAGISGI-VZDHWGDASA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-21(30-12-11-28-15)16-7-8-18-19(13-16)26(23(27)20-6-2-3-10-29-20)14-17-5-4-9-24-22(17)25-18/h4-5,7-9,13,15,20-21H,2-3,6,10-12,14H2,1H3,(H,24,25)/t15?,20-,21?/m1/s1.
What are the key properties of [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone?
[8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methyl-1,4-dioxan-2-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[(2R)-oxan-2-yl]methanone is sourced from PubChem (CID 145094591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).