2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine

C21H20FN5O2 — CID 126700701

IUPAC2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESNc1nc2cc(-c3nc4cc(NC5CC(F)C5)cc5c4n3CCCO5)ccc2o1
InChIInChI=1S/C21H20FN5O2/c22-12-7-13(8-12)24-14-9-16-19-18(10-14)28-5-1-4-27(19)20(25-16)11-2-3-17-15(6-11)26-21(23)29-17/h2-3,6,9-10,12-13,24H,1,4-5,7-8H2,(H2,23,26)
InChIKeyPMPBNZKNCMHNLB-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.12
Rot. Bonds3

About 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine

2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (PubChem CID 126700701) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine.

Molecular Properties

Compound Name2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
PubChem CID126700701
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESNc1nc2cc(-c3nc4cc(NC5CC(F)C5)cc5c4n3CCCO5)ccc2o1
InChIInChI=1S/C21H20FN5O2/c22-12-7-13(8-12)24-14-9-16-19-18(10-14)28-5-1-4-27(19)20(25-16)11-2-3-17-15(6-11)26-21(23)29-17/h2-3,6,9-10,12-13,24H,1,4-5,7-8H2,(H2,23,26)
InChIKeyPMPBNZKNCMHNLB-UHFFFAOYSA-N
XLogP4.12
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The IUPAC name of 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (CID 126700701) is 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine.
What is the SMILES notation for 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The canonical SMILES for 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is Nc1nc2cc(-c3nc4cc(NC5CC(F)C5)cc5c4n3CCCO5)ccc2o1.
What is the InChIKey of 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The InChIKey is PMPBNZKNCMHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-12-7-13(8-12)24-14-9-16-19-18(10-14)28-5-1-4-27(19)20(25-16)11-2-3-17-15(6-11)26-21(23)29-17/h2-3,6,9-10,12-13,24H,1,4-5,7-8H2,(H2,23,26).
What are the key properties of 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine has a molecular weight of 393.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3-fluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is sourced from PubChem (CID 126700701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).