(2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C21H19F2N5O4 — CID 126700510

IUPAC(2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1F)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H19F2N5O4/c1-9(19(24)29)31-10-6-13-17-14(7-10)30-5-3-2-4-28(17)20(26-13)11-8-12(22)18-16(15(11)23)27-21(25)32-18/h6-9H,2-5H2,1H3,(H2,24,29)(H2,25,27)/t9-/m0/s1
InChIKeyOXJYVRTYBXXGLP-VIFPVBQESA-N
MW443.41 g/mol
LogP3.13
Rot. Bonds4

About (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126700510) has the molecular formula C21H19F2N5O4 and a molecular weight of 443.41 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126700510
Molecular FormulaC21H19F2N5O4
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Name(2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1F)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H19F2N5O4/c1-9(19(24)29)31-10-6-13-17-14(7-10)30-5-3-2-4-28(17)20(26-13)11-8-12(22)18-16(15(11)23)27-21(25)32-18/h6-9H,2-5H2,1H3,(H2,24,29)(H2,25,27)/t9-/m0/s1
InChIKeyOXJYVRTYBXXGLP-VIFPVBQESA-N
XLogP3.13
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),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-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 126700510) is (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C[C@H](Oc1cc2c3c(c1)nc(-c1cc(F)c4oc(N)nc4c1F)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is OXJYVRTYBXXGLP-VIFPVBQESA-N. The full InChI is InChI=1S/C21H19F2N5O4/c1-9(19(24)29)31-10-6-13-17-14(7-10)30-5-3-2-4-28(17)20(26-13)11-8-12(22)18-16(15(11)23)27-21(25)32-18/h6-9H,2-5H2,1H3,(H2,24,29)(H2,25,27)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-(2-amino-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 443.41 g/mol, XLogP of 3.13, 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-4,7-difluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 126700510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).