6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C17H19ClN4O3 — CID 90652139

IUPAC6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCn1nc2n(c1=O)CC(C(=O)N1CCOc3ccc(Cl)cc3C1)CC2
InChIInChI=1S/C17H19ClN4O3/c1-20-17(24)22-10-11(2-5-15(22)19-20)16(23)21-6-7-25-14-4-3-13(18)8-12(14)9-21/h3-4,8,11H,2,5-7,9-10H2,1H3
InChIKeyZKOAQMKHAOUSPC-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.22
Rot. Bonds1

About 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 90652139) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID90652139
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCn1nc2n(c1=O)CC(C(=O)N1CCOc3ccc(Cl)cc3C1)CC2
InChIInChI=1S/C17H19ClN4O3/c1-20-17(24)22-10-11(2-5-15(22)19-20)16(23)21-6-7-25-14-4-3-13(18)8-12(14)9-21/h3-4,8,11H,2,5-7,9-10H2,1H3
InChIKeyZKOAQMKHAOUSPC-UHFFFAOYSA-N
XLogP1.22
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

(6S)-2-methyl-6-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 96578928
1-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]piperidin-2-one
CID 72873021
2-methyl-6-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 135111321
7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126430087
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-methylpiperazin-2-one
CID 45240536
2-methyl-6-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 72927882
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-(1-methylpyrrol-2-yl)pyrazolidin-3-yl]methanone
CID 134067438
7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484
7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125435352
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-oxolan-3-yl]methanone
CID 175915760
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45228410

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 90652139) is 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cn1nc2n(c1=O)CC(C(=O)N1CCOc3ccc(Cl)cc3C1)CC2.
What is the InChIKey of 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZKOAQMKHAOUSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-20-17(24)22-10-11(2-5-15(22)19-20)16(23)21-6-7-25-14-4-3-13(18)8-12(14)9-21/h3-4,8,11H,2,5-7,9-10H2,1H3.
What are the key properties of 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 362.82 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 90652139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).