(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

C25H29N5O — CID 25332419

IUPAC(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C25H29N5O/c31-25(21-13-6-7-14-22(21)26-20-11-3-1-4-12-20)29-16-9-10-19(18-29)24-28-27-23-15-5-2-8-17-30(23)24/h1,3-4,6-7,11-14,19,26H,2,5,8-10,15-18H2/t19-/m1/s1
InChIKeyFBIIAMPPKOGIBQ-LJQANCHMSA-N
MW415.54 g/mol
LogP4.77
Rot. Bonds4

About (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 25332419) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID25332419
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C25H29N5O/c31-25(21-13-6-7-14-22(21)26-20-11-3-1-4-12-20)29-16-9-10-19(18-29)24-28-27-23-15-5-2-8-17-30(23)24/h1,3-4,6-7,11-14,19,26H,2,5,8-10,15-18H2/t19-/m1/s1
InChIKeyFBIIAMPPKOGIBQ-LJQANCHMSA-N
XLogP4.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(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
(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
(3S)-1-(2-anilinobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 27745492
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
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
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
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
[(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
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

Frequently Asked Questions

What is the IUPAC name of (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (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) is (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is O=C(c1ccccc1Nc1ccccc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is FBIIAMPPKOGIBQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N5O/c31-25(21-13-6-7-14-22(21)26-20-11-3-1-4-12-20)29-16-9-10-19(18-29)24-28-27-23-15-5-2-8-17-30(23)24/h1,3-4,6-7,11-14,19,26H,2,5,8-10,15-18H2/t19-/m1/s1.
What are the key properties of (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
(2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 415.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinophenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 25332419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).