(2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C22H22N6O3 — CID 126699961

IUPAC(2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESC[C@@H]1Cn2c(-c3ccc4oc(N)nc4c3)nc3cc(N[C@H](C(N)=O)C4CC4)cc(c32)O1
InChIInChI=1S/C22H22N6O3/c1-10-9-28-19-15(26-21(28)12-4-5-16-14(6-12)27-22(24)31-16)7-13(8-17(19)30-10)25-18(20(23)29)11-2-3-11/h4-8,10-11,18,25H,2-3,9H2,1H3,(H2,23,29)(H2,24,27)/t10-,18+/m1/s1
InChIKeyJVYSYFADKMIMRY-MGNBDDOMSA-N
MW418.46 g/mol
LogP2.88
Rot. Bonds5

About (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126699961) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126699961
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESC[C@@H]1Cn2c(-c3ccc4oc(N)nc4c3)nc3cc(N[C@H](C(N)=O)C4CC4)cc(c32)O1
InChIInChI=1S/C22H22N6O3/c1-10-9-28-19-15(26-21(28)12-4-5-16-14(6-12)27-22(24)31-16)7-13(8-17(19)30-10)25-18(20(23)29)11-2-3-11/h4-8,10-11,18,25H,2-3,9H2,1H3,(H2,23,29)(H2,24,27)/t10-,18+/m1/s1
InChIKeyJVYSYFADKMIMRY-MGNBDDOMSA-N
XLogP2.88
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126699961) is (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is C[C@@H]1Cn2c(-c3ccc4oc(N)nc4c3)nc3cc(N[C@H](C(N)=O)C4CC4)cc(c32)O1.
What is the InChIKey of (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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 JVYSYFADKMIMRY-MGNBDDOMSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-10-9-28-19-15(26-21(28)12-4-5-16-14(6-12)27-22(24)31-16)7-13(8-17(19)30-10)25-18(20(23)29)11-2-3-11/h4-8,10-11,18,25H,2-3,9H2,1H3,(H2,23,29)(H2,24,27)/t10-,18+/m1/s1.
What are the key properties of (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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 418.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(10R)-2-(2-amino-1,3-benzoxazol-5-yl)-10-methyl-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 126699961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).