(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C21H20N6O3 — CID 126673833

IUPAC(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCO2)C1CC1
InChIInChI=1S/C21H20N6O3/c22-19(28)17(10-1-2-10)24-12-8-14-18-16(9-12)29-6-5-27(18)20(25-14)11-3-4-15-13(7-11)26-21(23)30-15/h3-4,7-10,17,24H,1-2,5-6H2,(H2,22,28)(H2,23,26)/t17-/m0/s1
InChIKeyMRVRYGJRGOOOKL-KRWDZBQOSA-N
MW404.43 g/mol
LogP2.49
Rot. Bonds5

About (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126673833) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126673833
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCO2)C1CC1
InChIInChI=1S/C21H20N6O3/c22-19(28)17(10-1-2-10)24-12-8-14-18-16(9-12)29-6-5-27(18)20(25-14)11-3-4-15-13(7-11)26-21(23)30-15/h3-4,7-10,17,24H,1-2,5-6H2,(H2,22,28)(H2,23,26)/t17-/m0/s1
InChIKeyMRVRYGJRGOOOKL-KRWDZBQOSA-N
XLogP2.49
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide with MolForge

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Related Compounds

US10065970, Example 258
CID 126699967
US10065970, Example 264
CID 126699980
US10065970, Example 288
CID 126699996
US10065970, Example 289
CID 126699999
US10065970, Example 263
CID 126700508
US10065970, Example 294
CID 126700511
(S)-2-((1-(2-amino-7-(trifluoromethyl)-benzo[d]-oxazol-5-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)-2-cyclopropylacetamide
CID 126700697
1-(2-aminobenzo[d]oxazol-5-yl)-N-((1r,3r)-3-fluorocyclobutyl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-amine
CID 126700701
(S)-2-cyclopropyl-2-((1-(8-fluoroquinoxalin-6-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126700990
US10435414, Example 247
CID 126701005
US10065970, Example 270
CID 126701030
(S)-1-(1-(2-aminobenzo[d]oxazol-5-yl)-3-fluoro-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)pyrrolidine-2-carboxamide
CID 134304310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126673833) is (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is MRVRYGJRGOOOKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N6O3/c22-19(28)17(10-1-2-10)24-12-8-14-18-16(9-12)29-6-5-27(18)20(25-14)11-3-4-15-13(7-11)26-21(23)30-15/h3-4,7-10,17,24H,1-2,5-6H2,(H2,22,28)(H2,23,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 404.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 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)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126673833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).