(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

C20H20N6O3 — CID 126700663

IUPAC(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
SMILESC[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C20H20N6O3/c1-10(18(21)27)23-12-8-14-17-16(9-12)28-6-2-5-26(17)19(24-14)11-3-4-15-13(7-11)25-20(22)29-15/h3-4,7-10,23H,2,5-6H2,1H3,(H2,21,27)(H2,22,25)/t10-/m1/s1
InChIKeyIQKZEIMSEKFAGN-SNVBAGLBSA-N
MW392.42 g/mol
LogP2.49
Rot. Bonds4

About (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

(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 (PubChem CID 126700663) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126700663
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name(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
SMILESC[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2)C(N)=O
InChIInChI=1S/C20H20N6O3/c1-10(18(21)27)23-12-8-14-17-16(9-12)28-6-2-5-26(17)19(24-14)11-3-4-15-13(7-11)25-20(22)29-15/h3-4,7-10,23H,2,5-6H2,1H3,(H2,21,27)(H2,22,25)/t10-/m1/s1
InChIKeyIQKZEIMSEKFAGN-SNVBAGLBSA-N
XLogP2.49
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2)C(N)=O.
What is the InChIKey of (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?
The InChIKey is IQKZEIMSEKFAGN-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-10(18(21)27)23-12-8-14-17-16(9-12)28-6-2-5-26(17)19(24-14)11-3-4-15-13(7-11)25-20(22)29-15/h3-4,7-10,23H,2,5-6H2,1H3,(H2,21,27)(H2,22,25)/t10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126700663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).