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

C21H19F2N5O2 — CID 126699950

IUPAC2-(2-amino-1,3-benzoxazol-5-yl)-N-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESNc1nc2cc(-c3nc4cc(NC5CC(F)(F)C5)cc5c4n3CCCO5)ccc2o1
InChIInChI=1S/C21H19F2N5O2/c22-21(23)9-13(10-21)25-12-7-15-18-17(8-12)29-5-1-4-28(18)19(26-15)11-2-3-16-14(6-11)27-20(24)30-16/h2-3,6-8,13,25H,1,4-5,9-10H2,(H2,24,27)
InChIKeyQICOFOCKLQZFQS-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.42
Rot. Bonds3

About 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (PubChem CID 126699950) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
PubChem CID126699950
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name2-(2-amino-1,3-benzoxazol-5-yl)-N-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESNc1nc2cc(-c3nc4cc(NC5CC(F)(F)C5)cc5c4n3CCCO5)ccc2o1
InChIInChI=1S/C21H19F2N5O2/c22-21(23)9-13(10-21)25-12-7-15-18-17(8-12)29-5-1-4-28(18)19(26-15)11-2-3-16-14(6-11)27-20(24)30-16/h2-3,6-8,13,25H,1,4-5,9-10H2,(H2,24,27)
InChIKeyQICOFOCKLQZFQS-UHFFFAOYSA-N
XLogP4.42
TPSA91.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.42
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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (CID 126699950) is 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is Nc1nc2cc(-c3nc4cc(NC5CC(F)(F)C5)cc5c4n3CCCO5)ccc2o1.
What is the InChIKey of 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The InChIKey is QICOFOCKLQZFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c22-21(23)9-13(10-21)25-12-7-15-18-17(8-12)29-5-1-4-28(18)19(26-15)11-2-3-16-14(6-11)27-20(24)30-16/h2-3,6-8,13,25H,1,4-5,9-10H2,(H2,24,27).
What are the key properties of 2-(2-amino-1,3-benzoxazol-5-yl)-N-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine has a molecular weight of 411.41 g/mol, XLogP of 4.42, 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-(3,3-difluorocyclobutyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is sourced from PubChem (CID 126699950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).