(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C18H21N3O2 — CID 118720574

IUPAC(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2ccccc2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C18H21N3O2/c1-18(2,10-22)19-17(23)15-14-9-11-8-13(11)16(14)21(20-15)12-6-4-3-5-7-12/h3-7,11,13,22H,8-10H2,1-2H3,(H,19,23)/t11-,13-/m1/s1
InChIKeyJQYHRKRHFMYNNN-DGCLKSJQSA-N
MW311.38 g/mol
LogP2.03
Rot. Bonds4

About (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 118720574) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID118720574
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2ccccc2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C18H21N3O2/c1-18(2,10-22)19-17(23)15-14-9-11-8-13(11)16(14)21(20-15)12-6-4-3-5-7-12/h3-7,11,13,22H,8-10H2,1-2H3,(H,19,23)/t11-,13-/m1/s1
InChIKeyJQYHRKRHFMYNNN-DGCLKSJQSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 118720574) is (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(CO)NC(=O)c1nn(-c2ccccc2)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is JQYHRKRHFMYNNN-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-18(2,10-22)19-17(23)15-14-9-11-8-13(11)16(14)21(20-15)12-6-4-3-5-7-12/h3-7,11,13,22H,8-10H2,1-2H3,(H,19,23)/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 118720574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).