2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione

C22H17Cl3N4O5 — CID 159479827

About 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione

2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione (PubChem CID 159479827) has the molecular formula C22H17Cl3N4O5 and a molecular weight of 523.76 g/mol. Its IUPAC name is 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione
• PubChem CID: 159479827
• Molecular Formula: C22H17Cl3N4O5
• Molecular Weight: 523.76 g/mol
• Exact Mass: 522.03
• IUPAC Name: 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione
• SMILES: O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@H]2CC[C@@H]1C2
• InChI: InChI=1S/C22H17Cl3N4O5/c23-15-6-12(29-22(33)26-20(31)19(25)27-29)7-16(24)18(15)34-13-3-4-17(30)14(8-13)21(32)28-9-10-1-2-11(28)5-10/h3-4,6-8,10-11,30H,1-2,5,9H2,(H,26,31,33)/t10-,11+/m0/s1
• InChIKey: UQUUYEHJKNQVGH-WDEREUQCSA-N
• XLogP: 4.00
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione (CID 159479827) is 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione is O=C(c1cc(Oc2c(Cl)cc(-n3nc(Cl)c(=O)[nH]c3=O)cc2Cl)ccc1O)N1C[C@H]2CC[C@@H]1C2.

What is the InChIKey of 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione?

The InChIKey is UQUUYEHJKNQVGH-WDEREUQCSA-N. The full InChI is InChI=1S/C22H17Cl3N4O5/c23-15-6-12(29-22(33)26-20(31)19(25)27-29)7-16(24)18(15)34-13-3-4-17(30)14(8-13)21(32)28-9-10-1-2-11(28)5-10/h3-4,6-8,10-11,30H,1-2,5,9H2,(H,26,31,33)/t10-,11+/m0/s1.

What are the key properties of 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione?

2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione has a molecular weight of 523.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]-6-chloro-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 159479827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).