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

C22H25N5O2 — CID 42947512

IUPAC4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H25N5O2/c28-20-13-17(16-8-3-4-9-18(16)23-20)22(29)26-11-6-7-15(14-26)21-25-24-19-10-2-1-5-12-27(19)21/h3-4,8-9,13,15H,1-2,5-7,10-12,14H2,(H,23,28)
InChIKeySBLLGOMBJNWMSY-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.87
Rot. Bonds2

About 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

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 (PubChem CID 42947512) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
PubChem CID42947512
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H25N5O2/c28-20-13-17(16-8-3-4-9-18(16)23-20)22(29)26-11-6-7-15(14-26)21-25-24-19-10-2-1-5-12-27(19)21/h3-4,8-9,13,15H,1-2,5-7,10-12,14H2,(H,23,28)
InChIKeySBLLGOMBJNWMSY-UHFFFAOYSA-N
XLogP2.87
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(4-fluoro-1H-indol-2-yl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134003167
(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
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
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
4-(3-hydroxypiperidine-1-carbonyl)-1H-quinolin-2-one
CID 43390694
(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
(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-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
ethyl 1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylate
CID 42910473
[(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
4-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 94570308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 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?
The InChIKey is SBLLGOMBJNWMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-20-13-17(16-8-3-4-9-18(16)23-20)22(29)26-11-6-7-15(14-26)21-25-24-19-10-2-1-5-12-27(19)21/h3-4,8-9,13,15H,1-2,5-7,10-12,14H2,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 391.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42947512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).