(3R,6R)-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-ol

C19H20N4O3 — CID 175082136

IUPAC(3R,6R)-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-ol
SMILESC[C@@H]1CC2c3c(cc(O)cc3C(N)[C@]2(N)c2ccc3oc(N)nc3c2)O1
InChIInChI=1S/C19H20N4O3/c1-8-4-12-16-11(6-10(24)7-15(16)25-8)17(20)19(12,22)9-2-3-14-13(5-9)23-18(21)26-14/h2-3,5-8,12,17,24H,4,20,22H2,1H3,(H2,21,23)/t8-,12?,17?,19+/m1/s1
InChIKeyQOPLUFCVZBLBDG-HVLGRYTGSA-N
MW352.39 g/mol
LogP2.24
Rot. Bonds1

About (3R,6R)-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-ol

(3R,6R)-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-ol (PubChem CID 175082136) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3R,6R)-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-ol.

Molecular Properties

Compound Name(3R,6R)-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-ol
PubChem CID175082136
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(3R,6R)-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-ol
SMILESC[C@@H]1CC2c3c(cc(O)cc3C(N)[C@]2(N)c2ccc3oc(N)nc3c2)O1
InChIInChI=1S/C19H20N4O3/c1-8-4-12-16-11(6-10(24)7-15(16)25-8)17(20)19(12,22)9-2-3-14-13(5-9)23-18(21)26-14/h2-3,5-8,12,17,24H,4,20,22H2,1H3,(H2,21,23)/t8-,12?,17?,19+/m1/s1
InChIKeyQOPLUFCVZBLBDG-HVLGRYTGSA-N
XLogP2.24
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,6R)-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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-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-ol?
The IUPAC name of (3R,6R)-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-ol (CID 175082136) is (3R,6R)-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-ol.
What is the SMILES notation for (3R,6R)-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-ol?
The canonical SMILES for (3R,6R)-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-ol is C[C@@H]1CC2c3c(cc(O)cc3C(N)[C@]2(N)c2ccc3oc(N)nc3c2)O1.
What is the InChIKey of (3R,6R)-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-ol?
The InChIKey is QOPLUFCVZBLBDG-HVLGRYTGSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-8-4-12-16-11(6-10(24)7-15(16)25-8)17(20)19(12,22)9-2-3-14-13(5-9)23-18(21)26-14/h2-3,5-8,12,17,24H,4,20,22H2,1H3,(H2,21,23)/t8-,12?,17?,19+/m1/s1.
What are the key properties of (3R,6R)-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-ol?
(3R,6R)-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-ol has a molecular weight of 352.39 g/mol, XLogP of 2.24, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-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-ol is sourced from PubChem (CID 175082136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).