[8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C26H34N4O3 — CID 166626495

IUPAC[8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3nccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C26H34N4O3/c1-17(2)33-21-6-3-19(4-7-21)26(31)30-16-23-25(28-12-11-27-23)29-22-8-5-20(15-24(22)30)18-9-13-32-14-10-18/h5,8,11-12,15,17-19,21H,3-4,6-7,9-10,13-14,16H2,1-2H3,(H,28,29)
InChIKeyKRIBUWKFTGOOCP-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.94
Rot. Bonds4

About [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 166626495) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID166626495
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name[8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3nccnc3Nc3ccc(C4CCOCC4)cc32)CC1
InChIInChI=1S/C26H34N4O3/c1-17(2)33-21-6-3-19(4-7-21)26(31)30-16-23-25(28-12-11-27-23)29-22-8-5-20(15-24(22)30)18-9-13-32-14-10-18/h5,8,11-12,15,17-19,21H,3-4,6-7,9-10,13-14,16H2,1-2H3,(H,28,29)
InChIKeyKRIBUWKFTGOOCP-UHFFFAOYSA-N
XLogP4.94
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 166626495) is [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3nccnc3Nc3ccc(C4CCOCC4)cc32)CC1.
What is the InChIKey of [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is KRIBUWKFTGOOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17(2)33-21-6-3-19(4-7-21)26(31)30-16-23-25(28-12-11-27-23)29-22-8-5-20(15-24(22)30)18-9-13-32-14-10-18/h5,8,11-12,15,17-19,21H,3-4,6-7,9-10,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 450.58 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(oxan-4-yl)-5,11-dihydropyrazino[2,3-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 166626495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).