2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C23H27N5O3 — CID 167390609

IUPAC2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC[C@H]1COc2cc(C(=O)N3CCCCC3)ccc2N(c2ccn3c(=O)n(C)nc3c2)C1
InChIInChI=1S/C23H27N5O3/c1-16-14-28(18-8-11-27-21(13-18)24-25(2)23(27)30)19-7-6-17(12-20(19)31-15-16)22(29)26-9-4-3-5-10-26/h6-8,11-13,16H,3-5,9-10,14-15H2,1-2H3/t16-/m1/s1
InChIKeyJGHFCMGNQBEORK-MRXNPFEDSA-N
MW421.50 g/mol
LogP2.83
Rot. Bonds2

About 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 167390609) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID167390609
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC[C@H]1COc2cc(C(=O)N3CCCCC3)ccc2N(c2ccn3c(=O)n(C)nc3c2)C1
InChIInChI=1S/C23H27N5O3/c1-16-14-28(18-8-11-27-21(13-18)24-25(2)23(27)30)19-7-6-17(12-20(19)31-15-16)22(29)26-9-4-3-5-10-26/h6-8,11-13,16H,3-5,9-10,14-15H2,1-2H3/t16-/m1/s1
InChIKeyJGHFCMGNQBEORK-MRXNPFEDSA-N
XLogP2.83
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

7-[7-[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 166887315
methyl 1-[4-(2-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]azetidine-3-carboxylate
CID 154994170
7-[8-[(3R)-3-fluoropiperidine-1-carbonyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390382
7-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154994598
2-methyl-7-[7-[(2S)-2-methylpiperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154995253
7-(4,4-difluoropiperidine-1-carbonyl)-1-ethyl-4-(2-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3H-quinoxalin-2-one
CID 170175887
7-[8-methoxy-7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390524
2-methyl-7-[7-[(2R)-2-methylpyrrolidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390416
2-methyl-7-[7-(1-oxa-8-azaspiro[3.5]nonane-8-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 163994630
7-[7-[(1R,5S)-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390497
7-[7-(3,3-difluoroazetidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154995256
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 167390609) is 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is C[C@H]1COc2cc(C(=O)N3CCCCC3)ccc2N(c2ccn3c(=O)n(C)nc3c2)C1.
What is the InChIKey of 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is JGHFCMGNQBEORK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-14-28(18-8-11-27-21(13-18)24-25(2)23(27)30)19-7-6-17(12-20(19)31-15-16)22(29)26-9-4-3-5-10-26/h6-8,11-13,16H,3-5,9-10,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 421.50 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(3R)-3-methyl-8-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 167390609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).