5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one

C18H18ClN5O2 — CID 22713990

IUPAC5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one
SMILESCc1noc2c1c(=O)n(C1CCCC(CN=[N+]=[N-])C1)c1cccc(Cl)c21
InChIInChI=1S/C18H18ClN5O2/c1-10-15-17(26-22-10)16-13(19)6-3-7-14(16)24(18(15)25)12-5-2-4-11(8-12)9-21-23-20/h3,6-7,11-12H,2,4-5,8-9H2,1H3
InChIKeyXEJBGBICHKQAOB-UHFFFAOYSA-N
MW371.83 g/mol
LogP5.15
Rot. Bonds3

About 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one

5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one (PubChem CID 22713990) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one
PubChem CID22713990
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one
SMILESCc1noc2c1c(=O)n(C1CCCC(CN=[N+]=[N-])C1)c1cccc(Cl)c21
InChIInChI=1S/C18H18ClN5O2/c1-10-15-17(26-22-10)16-13(19)6-3-7-14(16)24(18(15)25)12-5-2-4-11(8-12)9-21-23-20/h3,6-7,11-12H,2,4-5,8-9H2,1H3
InChIKeyXEJBGBICHKQAOB-UHFFFAOYSA-N
XLogP5.15
TPSA96.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.83
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22714175
2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 22713939
N-[[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide
CID 139958264
5-(3-aminocyclohexyl)-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22713714
5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22713712
N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide
CID 139958339
N-[[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-2-carboxamide
CID 139958335
N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide
CID 139958260
N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide
CID 139958270
9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22713948
2-(tert-butylamino)-N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]acetamide
CID 22714098
3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 22714084

Frequently Asked Questions

What is the IUPAC name of 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one?
The IUPAC name of 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one (CID 22713990) is 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one is Cc1noc2c1c(=O)n(C1CCCC(CN=[N+]=[N-])C1)c1cccc(Cl)c21.
What is the InChIKey of 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one?
The InChIKey is XEJBGBICHKQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-10-15-17(26-22-10)16-13(19)6-3-7-14(16)24(18(15)25)12-5-2-4-11(8-12)9-21-23-20/h3,6-7,11-12H,2,4-5,8-9H2,1H3.
What are the key properties of 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one?
5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one has a molecular weight of 371.83 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 22713990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).