(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]-methylamino]propanamide

C22H23FN6O3 — CID 126699980

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]-methylamino]propanamide
SMILESC[C@@H](C(N)=O)N(C)c1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCCO2
InChIInChI=1S/C22H23FN6O3/c1-11(20(24)30)28(2)13-9-15-18-17(10-13)31-6-4-3-5-29(18)21(26-15)12-7-14(23)19-16(8-12)27-22(25)32-19/h7-11H,3-6H2,1-2H3,(H2,24,30)(H2,25,27)/t11-/m0/s1
InChIKeyCUWCKFUQBIIMHU-NSHDSACASA-N
MW438.46 g/mol
LogP3.05
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]-methylamino]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]-methylamino]propanamide (PubChem CID 126699980) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 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]-methylamino]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]-methylamino]propanamide
PubChem CID126699980
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
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]-methylamino]propanamide
SMILESC[C@@H](C(N)=O)N(C)c1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCCO2
InChIInChI=1S/C22H23FN6O3/c1-11(20(24)30)28(2)13-9-15-18-17(10-13)31-6-4-3-5-29(18)21(26-15)12-7-14(23)19-16(8-12)27-22(25)32-19/h7-11H,3-6H2,1-2H3,(H2,24,30)(H2,25,27)/t11-/m0/s1
InChIKeyCUWCKFUQBIIMHU-NSHDSACASA-N
XLogP3.05
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.05
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]-methylamino]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]-methylamino]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]-methylamino]propanamide (CID 126699980) 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]-methylamino]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]-methylamino]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]-methylamino]propanamide is C[C@@H](C(N)=O)N(C)c1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCCO2.
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]-methylamino]propanamide?
The InChIKey is CUWCKFUQBIIMHU-NSHDSACASA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-11(20(24)30)28(2)13-9-15-18-17(10-13)31-6-4-3-5-29(18)21(26-15)12-7-14(23)19-16(8-12)27-22(25)32-19/h7-11H,3-6H2,1-2H3,(H2,24,30)(H2,25,27)/t11-/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]-methylamino]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]-methylamino]propanamide has a molecular weight of 438.46 g/mol, XLogP of 3.05, 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]-methylamino]propanamide is sourced from PubChem (CID 126699980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).