(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

C18H20N4O3 — CID 162689083

IUPAC(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2[C@H](c3ccccc3)[C@@H](N)CC[C@@H]12
InChIInChI=1S/C18H20N4O3/c1-20-14-8-7-12(19)15(11-5-3-2-4-6-11)22(14)21-10-9-13(23)17(24)16(21)18(20)25/h2-6,9-10,12,14-15,24H,7-8,19H2,1H3/t12-,14-,15+/m0/s1
InChIKeyJKIGRJFMGIXAHF-AEGPPILISA-N
MW340.38 g/mol
LogP0.77
Rot. Bonds1

About (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 162689083) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
PubChem CID162689083
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2[C@H](c3ccccc3)[C@@H](N)CC[C@@H]12
InChIInChI=1S/C18H20N4O3/c1-20-14-8-7-12(19)15(11-5-3-2-4-6-11)22(14)21-10-9-13(23)17(24)16(21)18(20)25/h2-6,9-10,12,14-15,24H,7-8,19H2,1H3/t12-,14-,15+/m0/s1
InChIKeyJKIGRJFMGIXAHF-AEGPPILISA-N
XLogP0.77
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (CID 162689083) is (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is CN1C(=O)c2c(O)c(=O)ccn2N2[C@H](c3ccccc3)[C@@H](N)CC[C@@H]12.
What is the InChIKey of (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is JKIGRJFMGIXAHF-AEGPPILISA-N. The full InChI is InChI=1S/C18H20N4O3/c1-20-14-8-7-12(19)15(11-5-3-2-4-6-11)22(14)21-10-9-13(23)17(24)16(21)18(20)25/h2-6,9-10,12,14-15,24H,7-8,19H2,1H3/t12-,14-,15+/m0/s1.
What are the key properties of (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 340.38 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 162689083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).