(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid

C20H18N4O5 — CID 175086668

IUPAC(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid
SMILESC[C@H](Oc1cc2c3c(c(-c4ccc5oc(N)nc5c4)[nH]c3c1)NCCO2)C(=O)O
InChIInChI=1S/C20H18N4O5/c1-9(19(25)26)28-11-7-13-16-15(8-11)27-5-4-22-18(16)17(23-13)10-2-3-14-12(6-10)24-20(21)29-14/h2-3,6-9,22-23H,4-5H2,1H3,(H2,21,24)(H,25,26)/t9-/m0/s1
InChIKeyIELLYNSDAPJVHG-VIFPVBQESA-N
MW394.39 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid

(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid (PubChem CID 175086668) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid
PubChem CID175086668
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid
SMILESC[C@H](Oc1cc2c3c(c(-c4ccc5oc(N)nc5c4)[nH]c3c1)NCCO2)C(=O)O
InChIInChI=1S/C20H18N4O5/c1-9(19(25)26)28-11-7-13-16-15(8-11)27-5-4-22-18(16)17(23-13)10-2-3-14-12(6-10)24-20(21)29-14/h2-3,6-9,22-23H,4-5H2,1H3,(H2,21,24)(H,25,26)/t9-/m0/s1
InChIKeyIELLYNSDAPJVHG-VIFPVBQESA-N
XLogP3.21
TPSA135.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 175080071
(2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide
CID 175087762
(2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide
CID 175082137
6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 175085088
(2S)-2-[[2-(2-amino-[1,3]oxazolo[4,5-b]pyridin-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide
CID 126699982
2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 175082804
(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 175082994
(2R)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126700663
5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine
CID 155032489
5-[(10R)-10-methyl-6-propan-2-yloxy-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
CID 155032576
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
3-(2-amino-1,3-benzoxazol-5-yl)-6-(dimethylamino)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 155522182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid (CID 175086668) is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid is C[C@H](Oc1cc2c3c(c(-c4ccc5oc(N)nc5c4)[nH]c3c1)NCCO2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid?
The InChIKey is IELLYNSDAPJVHG-VIFPVBQESA-N. The full InChI is InChI=1S/C20H18N4O5/c1-9(19(25)26)28-11-7-13-16-15(8-11)27-5-4-22-18(16)17(23-13)10-2-3-14-12(6-10)24-20(21)29-14/h2-3,6-9,22-23H,4-5H2,1H3,(H2,21,24)(H,25,26)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid?
(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid has a molecular weight of 394.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid is sourced from PubChem (CID 175086668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).