3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one

C24H27N5O2 — CID 172660398

IUPAC3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one
SMILESCc1ccn(C(C)c2ccccc2)c(=O)c1C(=O)N1CCc2nc(C3CC3)nn2CC1
InChIInChI=1S/C24H27N5O2/c1-16-10-13-28(17(2)18-6-4-3-5-7-18)24(31)21(16)23(30)27-12-11-20-25-22(19-8-9-19)26-29(20)15-14-27/h3-7,10,13,17,19H,8-9,11-12,14-15H2,1-2H3
InChIKeyCPEQNQUMOJHAHN-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.93
Rot. Bonds4

About 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one

3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one (PubChem CID 172660398) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one
PubChem CID172660398
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one
SMILESCc1ccn(C(C)c2ccccc2)c(=O)c1C(=O)N1CCc2nc(C3CC3)nn2CC1
InChIInChI=1S/C24H27N5O2/c1-16-10-13-28(17(2)18-6-4-3-5-7-18)24(31)21(16)23(30)27-12-11-20-25-22(19-8-9-19)26-29(20)15-14-27/h3-7,10,13,17,19H,8-9,11-12,14-15H2,1-2H3
InChIKeyCPEQNQUMOJHAHN-UHFFFAOYSA-N
XLogP2.93
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one?
The IUPAC name of 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one (CID 172660398) is 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one.
What is the SMILES notation for 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one?
The canonical SMILES for 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one is Cc1ccn(C(C)c2ccccc2)c(=O)c1C(=O)N1CCc2nc(C3CC3)nn2CC1.
What is the InChIKey of 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one?
The InChIKey is CPEQNQUMOJHAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-10-13-28(17(2)18-6-4-3-5-7-18)24(31)21(16)23(30)27-12-11-20-25-22(19-8-9-19)26-29(20)15-14-27/h3-7,10,13,17,19H,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one?
3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one has a molecular weight of 417.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one is sourced from PubChem (CID 172660398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).