2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C37H34F4N4O5S — CID 170307258

About 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 170307258) has the molecular formula C37H34F4N4O5S and a molecular weight of 722.76 g/mol. Its IUPAC name is 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 170307258
• Molecular Formula: C37H34F4N4O5S
• Molecular Weight: 722.76 g/mol
• Exact Mass: 722.22
• IUPAC Name: 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cccc(C5=CCN(S(=O)(=O)c6ccc(F)cc6)CC5)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C37H34F4N4O5S/c38-28-9-11-29(12-10-28)51(49,50)45-18-13-23(14-19-45)24-4-1-6-26(20-24)36(15-16-36)35-42-31-8-3-17-44(22-30(31)33(47)43-35)34(48)32(46)25-5-2-7-27(21-25)37(39,40)41/h1-2,4-7,9-13,20-21,32,46H,3,8,14-19,22H2,(H,42,43,47)
• InChIKey: FDCIIXAKNGIOBS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.76
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 170307258) is 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

What is the SMILES notation for 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCCc2nc(C3(c4cccc(C5=CCN(S(=O)(=O)c6ccc(F)cc6)CC5)c4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The InChIKey is FDCIIXAKNGIOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F4N4O5S/c38-28-9-11-29(12-10-28)51(49,50)45-18-13-23(14-19-45)24-4-1-6-26(20-24)36(15-16-36)35-42-31-8-3-17-44(22-30(31)33(47)43-35)34(48)32(46)25-5-2-7-27(21-25)37(39,40)41/h1-2,4-7,9-13,20-21,32,46H,3,8,14-19,22H2,(H,42,43,47).

What are the key properties of 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 722.76 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 170307258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).