3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

C21H19N7O2 — CID 90082714

IUPAC3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1C2CCC1COC2
InChIInChI=1S/C21H19N7O2/c29-21(27-15-9-10-16(27)12-30-11-15)13-5-7-14(8-6-13)22-19-20-24-25-26-28(20)18-4-2-1-3-17(18)23-19/h1-8,15-16H,9-12H2,(H,22,23)
InChIKeyJPKLVUXITNSBNC-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.42
Rot. Bonds3

About 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (PubChem CID 90082714) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.

Molecular Properties

Compound Name3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
PubChem CID90082714
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1C2CCC1COC2
InChIInChI=1S/C21H19N7O2/c29-21(27-15-9-10-16(27)12-30-11-15)13-5-7-14(8-6-13)22-19-20-24-25-26-28(20)18-4-2-1-3-17(18)23-19/h1-8,15-16H,9-12H2,(H,22,23)
InChIKeyJPKLVUXITNSBNC-UHFFFAOYSA-N
XLogP2.42
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
The IUPAC name of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (CID 90082714) is 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.
What is the SMILES notation for 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
The canonical SMILES for 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1C2CCC1COC2.
What is the InChIKey of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
The InChIKey is JPKLVUXITNSBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c29-21(27-15-9-10-16(27)12-30-11-15)13-5-7-14(8-6-13)22-19-20-24-25-26-28(20)18-4-2-1-3-17(18)23-19/h1-8,15-16H,9-12H2,(H,22,23).
What are the key properties of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone has a molecular weight of 401.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is sourced from PubChem (CID 90082714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).