9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C17H19N5O3 — CID 56916764

IUPAC9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NCC2(CCCN(C(=O)c3ccc(-c4ncn[nH]4)cc3)CC2)O1
InChIInChI=1S/C17H19N5O3/c23-15(13-4-2-12(3-5-13)14-19-11-20-21-14)22-8-1-6-17(7-9-22)10-18-16(24)25-17/h2-5,11H,1,6-10H2,(H,18,24)(H,19,20,21)
InChIKeyOYNDNNHJBLBVPH-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.58
Rot. Bonds2

About 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56916764) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56916764
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NCC2(CCCN(C(=O)c3ccc(-c4ncn[nH]4)cc3)CC2)O1
InChIInChI=1S/C17H19N5O3/c23-15(13-4-2-12(3-5-13)14-19-11-20-21-14)22-8-1-6-17(7-9-22)10-18-16(24)25-17/h2-5,11H,1,6-10H2,(H,18,24)(H,19,20,21)
InChIKeyOYNDNNHJBLBVPH-UHFFFAOYSA-N
XLogP1.58
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-iodobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 147984267
(5S)-9-(3-methyl-4-oxoquinazoline-7-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724265
(5R)-9-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716081
8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668803
3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657954
(5R)-9-(2-methylfuran-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724610
(4-methoxy-4-phenylpiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 162636120
(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95712680
9-(4-propylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56905303
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70753335
9-(3-fluoro-5-imidazo[1,2-a]pyrimidin-6-ylbenzoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 169416061
9-(indolizine-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 162626144

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56916764) is 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1NCC2(CCCN(C(=O)c3ccc(-c4ncn[nH]4)cc3)CC2)O1.
What is the InChIKey of 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is OYNDNNHJBLBVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-15(13-4-2-12(3-5-13)14-19-11-20-21-14)22-8-1-6-17(7-9-22)10-18-16(24)25-17/h2-5,11H,1,6-10H2,(H,18,24)(H,19,20,21).
What are the key properties of 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 341.37 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56916764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).