6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C32H28F3N3O3S — CID 170307240

IUPAC6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(C(O)c1cccc(-c2cccc(SC(F)(F)F)c2)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C32H28F3N3O3S/c33-32(34,35)42-24-12-5-8-21(18-24)20-7-4-9-22(17-20)27(39)29(41)38-16-6-13-26-25(19-38)28(40)37-30(36-26)31(14-15-31)23-10-2-1-3-11-23/h1-5,7-12,17-18,27,39H,6,13-16,19H2,(H,36,37,40)
InChIKeyGXHMZJCZUMTZDE-UHFFFAOYSA-N
MW591.66 g/mol
LogP6.14
Rot. Bonds6

About 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 170307240) has the molecular formula C32H28F3N3O3S and a molecular weight of 591.66 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID170307240
Molecular FormulaC32H28F3N3O3S
Molecular Weight591.66 g/mol
Exact Mass591.18
IUPAC Name6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(C(O)c1cccc(-c2cccc(SC(F)(F)F)c2)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C32H28F3N3O3S/c33-32(34,35)42-24-12-5-8-21(18-24)20-7-4-9-22(17-20)27(39)29(41)38-16-6-13-26-25(19-38)28(40)37-30(36-26)31(14-15-31)23-10-2-1-3-11-23/h1-5,7-12,17-18,27,39H,6,13-16,19H2,(H,36,37,40)
InChIKeyGXHMZJCZUMTZDE-UHFFFAOYSA-N
XLogP6.14
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 170307240) is 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(C(O)c1cccc(-c2cccc(SC(F)(F)F)c2)c1)N1CCCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is GXHMZJCZUMTZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O3S/c33-32(34,35)42-24-12-5-8-21(18-24)20-7-4-9-22(17-20)27(39)29(41)38-16-6-13-26-25(19-38)28(40)37-30(36-26)31(14-15-31)23-10-2-1-3-11-23/h1-5,7-12,17-18,27,39H,6,13-16,19H2,(H,36,37,40).
What are the key properties of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 591.66 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 170307240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).