(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide

C23H23FN6O3 — CID 126701005

IUPAC(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(nc(-c4ccc5oc(N)nc5c4)n3CCCCO2)c1F
InChIInChI=1S/C23H23FN6O3/c24-18-15(29-8-3-4-14(29)21(25)31)11-17-20-19(18)28-22(30(20)7-1-2-9-32-17)12-5-6-16-13(10-12)27-23(26)33-16/h5-6,10-11,14H,1-4,7-9H2,(H2,25,31)(H2,26,27)/t14-/m0/s1
InChIKeyXUYWWEHTZFFARG-AWEZNQCLSA-N
MW450.47 g/mol
LogP3.19
Rot. Bonds3

About (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide (PubChem CID 126701005) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide
PubChem CID126701005
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1cc2c3c(nc(-c4ccc5oc(N)nc5c4)n3CCCCO2)c1F
InChIInChI=1S/C23H23FN6O3/c24-18-15(29-8-3-4-14(29)21(25)31)11-17-20-19(18)28-22(30(20)7-1-2-9-32-17)12-5-6-16-13(10-12)27-23(26)33-16/h5-6,10-11,14H,1-4,7-9H2,(H2,25,31)(H2,26,27)/t14-/m0/s1
InChIKeyXUYWWEHTZFFARG-AWEZNQCLSA-N
XLogP3.19
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US10065970, Example 249
CID 126699743
US10065970, Example 258
CID 126699967
US10065970, Example 264
CID 126699980
US10065970, Example 288
CID 126699996
US10065970, Example 289
CID 126699999
US10065970, Example 263
CID 126700508
US10065970, Example 261
CID 126700510
US10065970, Example 294
CID 126700511
(S)-2-((1-(2-amino-7-(trifluoromethyl)-benzo[d]-oxazol-5-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)-2-cyclopropylacetamide
CID 126700697
1-(2-aminobenzo[d]oxazol-5-yl)-N-((1r,3r)-3-fluorocyclobutyl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-amine
CID 126700701
(S)-2-((1-(2-amino-4-fluorobenzo[d]oxazol-5-yl)-7,8,9,10-tetrahydro-6-oxa-2,10a-diazacycloocta[cd]-inden-4-yl)oxy)propanamide
CID 126701001
US10065970, Example 270
CID 126701030

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide (CID 126701005) is (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1cc2c3c(nc(-c4ccc5oc(N)nc5c4)n3CCCCO2)c1F.
What is the InChIKey of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is XUYWWEHTZFFARG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23FN6O3/c24-18-15(29-8-3-4-14(29)21(25)31)11-17-20-19(18)28-22(30(20)7-1-2-9-32-17)12-5-6-16-13(10-12)27-23(26)33-16/h5-6,10-11,14H,1-4,7-9H2,(H2,25,31)(H2,26,27)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraen-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126701005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).