(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone

C20H22N6O2 — CID 162628156

IUPAC(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone
SMILESCc1noc2nc3c(c(C(=O)N4CCc5nc(C6CC6)nn5CC4)c12)CCC3
InChIInChI=1S/C20H22N6O2/c1-11-16-17(13-3-2-4-14(13)21-19(16)28-24-11)20(27)25-8-7-15-22-18(12-5-6-12)23-26(15)10-9-25/h12H,2-10H2,1H3
InChIKeyFZBQQLYJESTTML-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.19
Rot. Bonds2

About (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone

(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone (PubChem CID 162628156) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone.

Molecular Properties

Compound Name(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone
PubChem CID162628156
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone
SMILESCc1noc2nc3c(c(C(=O)N4CCc5nc(C6CC6)nn5CC4)c12)CCC3
InChIInChI=1S/C20H22N6O2/c1-11-16-17(13-3-2-4-14(13)21-19(16)28-24-11)20(27)25-8-7-15-22-18(12-5-6-12)23-26(15)10-9-25/h12H,2-10H2,1H3
InChIKeyFZBQQLYJESTTML-UHFFFAOYSA-N
XLogP2.19
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?
The IUPAC name of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone (CID 162628156) is (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone.
What is the SMILES notation for (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?
The canonical SMILES for (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone is Cc1noc2nc3c(c(C(=O)N4CCc5nc(C6CC6)nn5CC4)c12)CCC3.
What is the InChIKey of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?
The InChIKey is FZBQQLYJESTTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-11-16-17(13-3-2-4-14(13)21-19(16)28-24-11)20(27)25-8-7-15-22-18(12-5-6-12)23-26(15)10-9-25/h12H,2-10H2,1H3.
What are the key properties of (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone?
(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone has a molecular weight of 378.44 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone is sourced from PubChem (CID 162628156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).