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

C27H28N6O2 — CID 42024842

IUPAC2-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
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C27H28N6O2/c34-26-22-14-7-6-13-21(22)24(30-33(26)20-11-3-1-4-12-20)27(35)31-16-9-10-19(18-31)25-29-28-23-15-5-2-8-17-32(23)25/h1,3-4,6-7,11-14,19H,2,5,8-10,15-18H2/t19-/m1/s1
InChIKeyLFZDBWBEOKSPNH-LJQANCHMSA-N
MW468.56 g/mol
LogP3.72
Rot. Bonds3

About 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

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 (PubChem CID 42024842) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID42024842
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-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
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C27H28N6O2/c34-26-22-14-7-6-13-21(22)24(30-33(26)20-11-3-1-4-12-20)27(35)31-16-9-10-19(18-31)25-29-28-23-15-5-2-8-17-32(23)25/h1,3-4,6-7,11-14,19H,2,5,8-10,15-18H2/t19-/m1/s1
InChIKeyLFZDBWBEOKSPNH-LJQANCHMSA-N
XLogP3.72
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
(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
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
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-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 25332419
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
[(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-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of 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?
The InChIKey is LFZDBWBEOKSPNH-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28N6O2/c34-26-22-14-7-6-13-21(22)24(30-33(26)20-11-3-1-4-12-20)27(35)31-16-9-10-19(18-31)25-29-28-23-15-5-2-8-17-32(23)25/h1,3-4,6-7,11-14,19H,2,5,8-10,15-18H2/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.56 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42024842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).