(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide

C21H20FN5O4 — CID 139562169

IUPAC(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide
SMILESCC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C21H20FN5O4/c1-2-15(19(23)28)30-11-8-13-17-16(9-11)29-5-3-4-27(17)20(25-13)10-6-12(22)18-14(7-10)26-21(24)31-18/h6-9,15H,2-5H2,1H3,(H2,23,28)(H2,24,26)/t15-/m0/s1
InChIKeyHZOFLOZRGZKVMU-HNNXBMFYSA-N
MW425.42 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide

(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide (PubChem CID 139562169) 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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide
PubChem CID139562169
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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide
SMILESCC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C21H20FN5O4/c1-2-15(19(23)28)30-11-8-13-17-16(9-11)29-5-3-4-27(17)20(25-13)10-6-12(22)18-14(7-10)26-21(24)31-18/h6-9,15H,2-5H2,1H3,(H2,23,28)(H2,24,26)/t15-/m0/s1
InChIKeyHZOFLOZRGZKVMU-HNNXBMFYSA-N
XLogP2.99
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide 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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
The IUPAC name of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide (CID 139562169) is (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide is CC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCO2)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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
The InChIKey is HZOFLOZRGZKVMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-2-15(19(23)28)30-11-8-13-17-16(9-11)29-5-3-4-27(17)20(25-13)10-6-12(22)18-14(7-10)26-21(24)31-18/h6-9,15H,2-5H2,1H3,(H2,23,28)(H2,24,26)/t15-/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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide?
(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide has a molecular weight of 425.42 g/mol, XLogP of 2.99, 5 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[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]butanamide is sourced from PubChem (CID 139562169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).