(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C21H20FN5O4 — CID 126699743

IUPAC(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H20FN5O4/c1-10(19(23)28)30-12-8-14-17-16(9-12)29-5-3-2-4-27(17)20(25-14)11-6-13(22)18-15(7-11)26-21(24)31-18/h6-10H,2-5H2,1H3,(H2,23,28)(H2,24,26)/t10-/m0/s1
InChIKeyKJQGVBUWVZLUSC-JTQLQIEISA-N
MW425.42 g/mol
LogP2.99
Rot. Bonds4

About (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126699743) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126699743
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H20FN5O4/c1-10(19(23)28)30-12-8-14-17-16(9-12)29-5-3-2-4-27(17)20(25-14)11-6-13(22)18-15(7-11)26-21(24)31-18/h6-10H,2-5H2,1H3,(H2,23,28)(H2,24,26)/t10-/m0/s1
InChIKeyKJQGVBUWVZLUSC-JTQLQIEISA-N
XLogP2.99
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 126699743) is (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is KJQGVBUWVZLUSC-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-10(19(23)28)30-12-8-14-17-16(9-12)29-5-3-2-4-27(17)20(25-14)11-6-13(22)18-15(7-11)26-21(24)31-18/h6-10H,2-5H2,1H3,(H2,23,28)(H2,24,26)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 425.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 126699743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).