(2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide

C24H26N6O3 — CID 126699954

IUPAC(2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide
SMILESCCc1cc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc2nc(N)oc12
InChIInChI=1S/C24H26N6O3/c1-2-12-8-14(9-17-21(12)33-24(26)29-17)23-28-16-10-15(27-19(22(25)31)13-4-5-13)11-18-20(16)30(23)6-3-7-32-18/h8-11,13,19,27H,2-7H2,1H3,(H2,25,31)(H2,26,29)/t19-/m0/s1
InChIKeyACUYHLCHUKROTQ-IBGZPJMESA-N
MW446.51 g/mol
LogP3.45
Rot. Bonds6

About (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide

(2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide (PubChem CID 126699954) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide
PubChem CID126699954
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide
SMILESCCc1cc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc2nc(N)oc12
InChIInChI=1S/C24H26N6O3/c1-2-12-8-14(9-17-21(12)33-24(26)29-17)23-28-16-10-15(27-19(22(25)31)13-4-5-13)11-18-20(16)30(23)6-3-7-32-18/h8-11,13,19,27H,2-7H2,1H3,(H2,25,31)(H2,26,29)/t19-/m0/s1
InChIKeyACUYHLCHUKROTQ-IBGZPJMESA-N
XLogP3.45
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide (CID 126699954) is (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide is CCc1cc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc2nc(N)oc12.
What is the InChIKey of (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide?
The InChIKey is ACUYHLCHUKROTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N6O3/c1-2-12-8-14(9-17-21(12)33-24(26)29-17)23-28-16-10-15(27-19(22(25)31)13-4-5-13)11-18-20(16)30(23)6-3-7-32-18/h8-11,13,19,27H,2-7H2,1H3,(H2,25,31)(H2,26,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide?
(2S)-2-[[2-(2-amino-7-ethyl-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]-2-cyclopropylacetamide has a molecular weight of 446.51 g/mol, XLogP of 3.45, 6 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-7-ethyl-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]-2-cyclopropylacetamide is sourced from PubChem (CID 126699954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).