2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one

C22H26N6O2 — CID 31003098

IUPAC2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
SMILESCn1nc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c2ccccc2c1=O
InChIInChI=1S/C22H26N6O2/c1-26-21(29)17-10-5-4-9-16(17)19(25-26)22(30)27-12-7-8-15(14-27)20-24-23-18-11-3-2-6-13-28(18)20/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3/t15-/m1/s1
InChIKeyCYTWVTPDQMOVLZ-OAHLLOKOSA-N
MW406.49 g/mol
LogP2.27
Rot. Bonds2

About 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one

2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one (PubChem CID 31003098) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
PubChem CID31003098
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
SMILESCn1nc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c2ccccc2c1=O
InChIInChI=1S/C22H26N6O2/c1-26-21(29)17-10-5-4-9-16(17)19(25-26)22(30)27-12-7-8-15(14-27)20-24-23-18-11-3-2-6-13-28(18)20/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3/t15-/m1/s1
InChIKeyCYTWVTPDQMOVLZ-OAHLLOKOSA-N
XLogP2.27
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one with MolForge

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Related Compounds

2-phenyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
CID 42024842
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 42947512
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one
CID 42288019
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55488062
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one
CID 55556880
1H-indol-2-yl-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 51933582

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one (CID 31003098) is 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one is Cn1nc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one?
The InChIKey is CYTWVTPDQMOVLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-26-21(29)17-10-5-4-9-16(17)19(25-26)22(30)27-12-7-8-15(14-27)20-24-23-18-11-3-2-6-13-28(18)20/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3/t15-/m1/s1.
What are the key properties of 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one?
2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one has a molecular weight of 406.49 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 31003098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).