(2R)-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]propanamide

C20H18FN5O4 — CID 126700508

IUPAC(2R)-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]propanamide
SMILESC[C@@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C20H18FN5O4/c1-9(18(22)27)29-11-7-13-16-15(8-11)28-4-2-3-26(16)19(24-13)10-5-12(21)17-14(6-10)25-20(23)30-17/h5-9H,2-4H2,1H3,(H2,22,27)(H2,23,25)/t9-/m1/s1
InChIKeyGOTYQZYGAFOLGZ-SECBINFHSA-N
MW411.39 g/mol
LogP2.60
Rot. Bonds4

About (2R)-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]propanamide

(2R)-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]propanamide (PubChem CID 126700508) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is (2R)-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]propanamide.

Molecular Properties

Compound Name(2R)-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]propanamide
PubChem CID126700508
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name(2R)-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]propanamide
SMILESC[C@@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C20H18FN5O4/c1-9(18(22)27)29-11-7-13-16-15(8-11)28-4-2-3-26(16)19(24-13)10-5-12(21)17-14(6-10)25-20(23)30-17/h5-9H,2-4H2,1H3,(H2,22,27)(H2,23,25)/t9-/m1/s1
InChIKeyGOTYQZYGAFOLGZ-SECBINFHSA-N
XLogP2.60
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]propanamide?
The IUPAC name of (2R)-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]propanamide (CID 126700508) is (2R)-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]propanamide.
What is the SMILES notation for (2R)-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]propanamide?
The canonical SMILES for (2R)-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]propanamide is C[C@@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1)n3CCCO2)C(N)=O.
What is the InChIKey of (2R)-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]propanamide?
The InChIKey is GOTYQZYGAFOLGZ-SECBINFHSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-9(18(22)27)29-11-7-13-16-15(8-11)28-4-2-3-26(16)19(24-13)10-5-12(21)17-14(6-10)25-20(23)30-17/h5-9H,2-4H2,1H3,(H2,22,27)(H2,23,25)/t9-/m1/s1.
What are the key properties of (2R)-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]propanamide?
(2R)-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]propanamide has a molecular weight of 411.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]propanamide is sourced from PubChem (CID 126700508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).