7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C21H25N5O3 — CID 134003108

IUPAC7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCCC(c4nnc5n4CCCCC5)C3)ccc2N1
InChIInChI=1S/C21H25N5O3/c27-19-13-29-17-11-14(7-8-16(17)22-19)21(28)25-9-4-5-15(12-25)20-24-23-18-6-2-1-3-10-26(18)20/h7-8,11,15H,1-6,9-10,12-13H2,(H,22,27)
InChIKeyXSNQXEAKDBUBHM-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.36
Rot. Bonds2

About 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 134003108) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID134003108
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCCC(c4nnc5n4CCCCC5)C3)ccc2N1
InChIInChI=1S/C21H25N5O3/c27-19-13-29-17-11-14(7-8-16(17)22-19)21(28)25-9-4-5-15(12-25)20-24-23-18-6-2-1-3-10-26(18)20/h7-8,11,15H,1-6,9-10,12-13H2,(H,22,27)
InChIKeyXSNQXEAKDBUBHM-UHFFFAOYSA-N
XLogP2.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

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
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
[(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
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816
6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 55823427
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 55488823
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
6-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 86921806

Frequently Asked Questions

What is the IUPAC name of 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 134003108) is 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)N3CCCC(c4nnc5n4CCCCC5)C3)ccc2N1.
What is the InChIKey of 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XSNQXEAKDBUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c27-19-13-29-17-11-14(7-8-16(17)22-19)21(28)25-9-4-5-15(12-25)20-24-23-18-6-2-1-3-10-26(18)20/h7-8,11,15H,1-6,9-10,12-13H2,(H,22,27).
What are the key properties of 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 395.46 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134003108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).