(9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C23H21FN6O2 — CID 121358133

IUPAC(9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C23H21FN6O2/c24-16-5-3-4-15(12-16)13-26-22(31)18-7-8-19-21(27-18)30(17-9-11-29(19)14-17)23(32)28-20-6-1-2-10-25-20/h1-8,10,12,17H,9,11,13-14H2,(H,26,31)(H,25,28,32)/t17-/m0/s1
InChIKeyARQZMQSNXQQULS-KRWDZBQOSA-N
MW432.46 g/mol
LogP3.18
Rot. Bonds4

About (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121358133) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121358133
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name(9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C23H21FN6O2/c24-16-5-3-4-15(12-16)13-26-22(31)18-7-8-19-21(27-18)30(17-9-11-29(19)14-17)23(32)28-20-6-1-2-10-25-20/h1-8,10,12,17H,9,11,13-14H2,(H,26,31)(H,25,28,32)/t17-/m0/s1
InChIKeyARQZMQSNXQQULS-KRWDZBQOSA-N
XLogP3.18
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121358133) is (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is ARQZMQSNXQQULS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-16-5-3-4-15(12-16)13-26-22(31)18-7-8-19-21(27-18)30(17-9-11-29(19)14-17)23(32)28-20-6-1-2-10-25-20/h1-8,10,12,17H,9,11,13-14H2,(H,26,31)(H,25,28,32)/t17-/m0/s1.
What are the key properties of (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-[(3-fluorophenyl)methyl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121358133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).