(4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one

C18H20N4O2 — CID 156562348

IUPAC(4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one
SMILESN[C@H]1C2CCCC(=O)Nc3nnc(-c4ccccc4O)cc3CC21
InChIInChI=1S/C18H20N4O2/c19-17-11-5-3-7-16(24)20-18-10(8-13(11)17)9-14(21-22-18)12-4-1-2-6-15(12)23/h1-2,4,6,9,11,13,17,23H,3,5,7-8,19H2,(H,20,22,24)/t11?,13?,17-/m0/s1
InChIKeyVRCOQCCHRDDMIZ-YUNLISADSA-N
MW324.38 g/mol
LogP2.09
Rot. Bonds1

About (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one

(4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one (PubChem CID 156562348) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one.

Molecular Properties

Compound Name(4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one
PubChem CID156562348
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one
SMILESN[C@H]1C2CCCC(=O)Nc3nnc(-c4ccccc4O)cc3CC21
InChIInChI=1S/C18H20N4O2/c19-17-11-5-3-7-16(24)20-18-10(8-13(11)17)9-14(21-22-18)12-4-1-2-6-15(12)23/h1-2,4,6,9,11,13,17,23H,3,5,7-8,19H2,(H,20,22,24)/t11?,13?,17-/m0/s1
InChIKeyVRCOQCCHRDDMIZ-YUNLISADSA-N
XLogP2.09
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one?
The IUPAC name of (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one (CID 156562348) is (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one.
What is the SMILES notation for (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one?
The canonical SMILES for (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one is N[C@H]1C2CCCC(=O)Nc3nnc(-c4ccccc4O)cc3CC21.
What is the InChIKey of (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one?
The InChIKey is VRCOQCCHRDDMIZ-YUNLISADSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-17-11-5-3-7-16(24)20-18-10(8-13(11)17)9-14(21-22-18)12-4-1-2-6-15(12)23/h1-2,4,6,9,11,13,17,23H,3,5,7-8,19H2,(H,20,22,24)/t11?,13?,17-/m0/s1.
What are the key properties of (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one?
(4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one has a molecular weight of 324.38 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-14-(2-hydroxyphenyl)-10,12,13-triazatricyclo[9.4.0.03,5]pentadeca-1(15),11,13-trien-9-one is sourced from PubChem (CID 156562348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).