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

C20H18FN5O4 — CID 126699959

IUPAC(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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(nc(-c4ccc5oc(N)nc5c4)n3CCCO2)c1F)C(N)=O
InChIInChI=1S/C20H18FN5O4/c1-9(18(22)27)29-13-8-14-17-16(15(13)21)25-19(26(17)5-2-6-28-14)10-3-4-12-11(7-10)24-20(23)30-12/h3-4,7-9H,2,5-6H2,1H3,(H2,22,27)(H2,23,24)/t9-/m0/s1
InChIKeyASAKNGDIAJZMIF-VIFPVBQESA-N
MW411.39 g/mol
LogP2.60
Rot. Bonds4

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

(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126699959) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126699959
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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(nc(-c4ccc5oc(N)nc5c4)n3CCCO2)c1F)C(N)=O
InChIInChI=1S/C20H18FN5O4/c1-9(18(22)27)29-13-8-14-17-16(15(13)21)25-19(26(17)5-2-6-28-14)10-3-4-12-11(7-10)24-20(23)30-12/h3-4,7-9H,2,5-6H2,1H3,(H2,22,27)(H2,23,24)/t9-/m0/s1
InChIKeyASAKNGDIAJZMIF-VIFPVBQESA-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 (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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 (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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 (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide (CID 126699959) is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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 (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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 (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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(nc(-c4ccc5oc(N)nc5c4)n3CCCO2)c1F)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is ASAKNGDIAJZMIF-VIFPVBQESA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-9(18(22)27)29-13-8-14-17-16(15(13)21)25-19(26(17)5-2-6-28-14)10-3-4-12-11(7-10)24-20(23)30-12/h3-4,7-9H,2,5-6H2,1H3,(H2,22,27)(H2,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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 (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-5-fluoro-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 126699959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).