(3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone

C14H13N9O2 — CID 167893762

IUPAC(3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone
SMILES[N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)N2CCc3noc(N)c3C2)c1
InChIInChI=1S/C14H13N9O2/c15-13-11-7-23(2-1-12(11)20-25-13)14(24)9-3-8(6-18-21-16)4-10(5-9)19-22-17/h3-5H,1-2,6-7,15H2
InChIKeyIOUNTNKPOOBMGT-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.21
Rot. Bonds4

About (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone

(3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone (PubChem CID 167893762) has the molecular formula C14H13N9O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone
PubChem CID167893762
Molecular FormulaC14H13N9O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone
SMILES[N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)N2CCc3noc(N)c3C2)c1
InChIInChI=1S/C14H13N9O2/c15-13-11-7-23(2-1-12(11)20-25-13)14(24)9-3-8(6-18-21-16)4-10(5-9)19-22-17/h3-5H,1-2,6-7,15H2
InChIKeyIOUNTNKPOOBMGT-UHFFFAOYSA-N
XLogP3.21
TPSA169.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid
CID 175025961
3-azido-5-(azidomethyl)-N-[3-(fluoromethyl)cyclobutyl]benzamide
CID 167904923
3-azido-5-(azidomethyl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)benzamide
CID 167754276
(3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500654
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 136500765
(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500428
3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
CID 167871877
5-carbamoyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-3-carboxylic acid
CID 84678174
5-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1,3-dihydroindol-2-one
CID 108808987
(4-amino-3-methoxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500626
[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
CID 58291381
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone
CID 136500773

Frequently Asked Questions

What is the IUPAC name of (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone?
The IUPAC name of (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone (CID 167893762) is (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone.
What is the SMILES notation for (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone?
The canonical SMILES for (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone is [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)N2CCc3noc(N)c3C2)c1.
What is the InChIKey of (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone?
The InChIKey is IOUNTNKPOOBMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N9O2/c15-13-11-7-23(2-1-12(11)20-25-13)14(24)9-3-8(6-18-21-16)4-10(5-9)19-22-17/h3-5H,1-2,6-7,15H2.
What are the key properties of (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone?
(3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone has a molecular weight of 339.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-[3-azido-5-(azidomethyl)phenyl]methanone is sourced from PubChem (CID 167893762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).