5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine

C22H22N4O3 — CID 155032378

IUPAC5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nc4cc(OCC5CC5)cc5c4n3CCCCO5)ccc2o1
InChIInChI=1S/C22H22N4O3/c23-22-25-16-9-14(5-6-18(16)29-22)21-24-17-10-15(28-12-13-3-4-13)11-19-20(17)26(21)7-1-2-8-27-19/h5-6,9-11,13H,1-4,7-8,12H2,(H2,23,25)
InChIKeyCZWRWRYLXBUGOC-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.39
Rot. Bonds4

About 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine

5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine (PubChem CID 155032378) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
PubChem CID155032378
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3nc4cc(OCC5CC5)cc5c4n3CCCCO5)ccc2o1
InChIInChI=1S/C22H22N4O3/c23-22-25-16-9-14(5-6-18(16)29-22)21-24-17-10-15(28-12-13-3-4-13)11-19-20(17)26(21)7-1-2-8-27-19/h5-6,9-11,13H,1-4,7-8,12H2,(H2,23,25)
InChIKeyCZWRWRYLXBUGOC-UHFFFAOYSA-N
XLogP4.39
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine (CID 155032378) is 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3nc4cc(OCC5CC5)cc5c4n3CCCCO5)ccc2o1.
What is the InChIKey of 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine?
The InChIKey is CZWRWRYLXBUGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-22-25-16-9-14(5-6-18(16)29-22)21-24-17-10-15(28-12-13-3-4-13)11-19-20(17)26(21)7-1-2-8-27-19/h5-6,9-11,13H,1-4,7-8,12H2,(H2,23,25).
What are the key properties of 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine?
5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine has a molecular weight of 390.44 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155032378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).