2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine

C28H31Cl2F3N6 — CID 143545440

About 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine

2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine (PubChem CID 143545440) has the molecular formula C28H31Cl2F3N6 and a molecular weight of 579.50 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine
• PubChem CID: 143545440
• Molecular Formula: C28H31Cl2F3N6
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.19
• IUPAC Name: 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine
• SMILES: FC(F)(F)c1cccnc1N1CCCc2c(nc(N3CCCCCC3)nc2NCc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C28H31Cl2F3N6/c29-22-10-9-19(17-23(22)30)18-35-25-20-7-6-15-38(26-21(28(31,32)33)8-5-12-34-26)16-11-24(20)36-27(37-25)39-13-3-1-2-4-14-39/h5,8-10,12,17H,1-4,6-7,11,13-16,18H2,(H,35,36,37)
• InChIKey: RKLOPWVKAVOINK-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

The IUPAC name of 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine (CID 143545440) is 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine.

What is the SMILES notation for 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

The canonical SMILES for 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine is FC(F)(F)c1cccnc1N1CCCc2c(nc(N3CCCCCC3)nc2NCc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

The InChIKey is RKLOPWVKAVOINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F3N6/c29-22-10-9-19(17-23(22)30)18-35-25-20-7-6-15-38(26-21(28(31,32)33)8-5-12-34-26)16-11-24(20)36-27(37-25)39-13-3-1-2-4-14-39/h5,8-10,12,17H,1-4,6-7,11,13-16,18H2,(H,35,36,37).

What are the key properties of 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine has a molecular weight of 579.50 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-N-[(3,4-dichlorophenyl)methyl]-8-[3-(trifluoromethyl)-2-pyridinyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine is sourced from PubChem (CID 143545440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).