Skip to content

(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]propanamide

C20H18FN5O4 — CID 126699967

Data last refreshed: (MolForge compound catalog, from PubChem)

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]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-/m0/s1
InChIKeyGOTYQZYGAFOLGZ-VIFPVBQESA-N
MW411.39 g/mol
LogP2.60
Rot. Bonds4

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]propanamide

(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]propanamide (PubChem CID 126699967) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 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]propanamide.

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]propanamide
PubChem CID126699967
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
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]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-/m0/s1
InChIKeyGOTYQZYGAFOLGZ-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-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propanamide?
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]propanamide (CID 126699967) 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]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide?
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]propanamide is C[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]propanamide?
The InChIKey is GOTYQZYGAFOLGZ-VIFPVBQESA-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-/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]propanamide?
(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]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-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 126699967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.