(2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C18H20FN3O2 — CID 118720576

IUPAC(2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2cccc(F)c2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C18H20FN3O2/c1-18(2,9-23)20-17(24)15-14-7-10-6-13(10)16(14)22(21-15)12-5-3-4-11(19)8-12/h3-5,8,10,13,23H,6-7,9H2,1-2H3,(H,20,24)/t10-,13-/m1/s1
InChIKeyJEGXGCQYSXFNSN-ZWNOBZJWSA-N
MW329.38 g/mol
LogP2.17
Rot. Bonds4

About (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 118720576) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID118720576
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1nn(-c2cccc(F)c2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C18H20FN3O2/c1-18(2,9-23)20-17(24)15-14-7-10-6-13(10)16(14)22(21-15)12-5-3-4-11(19)8-12/h3-5,8,10,13,23H,6-7,9H2,1-2H3,(H,20,24)/t10-,13-/m1/s1
InChIKeyJEGXGCQYSXFNSN-ZWNOBZJWSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 118720576) is (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(CO)NC(=O)c1nn(-c2cccc(F)c2)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is JEGXGCQYSXFNSN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-18(2,9-23)20-17(24)15-14-7-10-6-13(10)16(14)22(21-15)12-5-3-4-11(19)8-12/h3-5,8,10,13,23H,6-7,9H2,1-2H3,(H,20,24)/t10-,13-/m1/s1.
What are the key properties of (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 118720576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).