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

C40H32F3N3O3S — CID 170307229

IUPAC2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(C(O)c1cccc(-c2cccc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4cccc(-c5csc6ccccc56)c4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C40H32F3N3O3S/c41-40(42,43)29-12-4-8-25(20-29)24-7-3-10-27(19-24)35(47)37(49)46-18-6-14-33-31(22-46)36(48)45-38(44-33)39(16-17-39)28-11-5-9-26(21-28)32-23-50-34-15-2-1-13-30(32)34/h1-5,7-13,15,19-21,23,35,47H,6,14,16-18,22H2,(H,44,45,48)
InChIKeyWQSZZVCGRAQDBY-UHFFFAOYSA-N
MW691.78 g/mol
LogP8.43
Rot. Bonds6

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

2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 170307229) has the molecular formula C40H32F3N3O3S and a molecular weight of 691.78 g/mol. Its IUPAC name is 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID170307229
Molecular FormulaC40H32F3N3O3S
Molecular Weight691.78 g/mol
Exact Mass691.21
IUPAC Name2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(C(O)c1cccc(-c2cccc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4cccc(-c5csc6ccccc56)c4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C40H32F3N3O3S/c41-40(42,43)29-12-4-8-25(20-29)24-7-3-10-27(19-24)35(47)37(49)46-18-6-14-33-31(22-46)36(48)45-38(44-33)39(16-17-39)28-11-5-9-26(21-28)32-23-50-34-15-2-1-13-30(32)34/h1-5,7-13,15,19-21,23,35,47H,6,14,16-18,22H2,(H,44,45,48)
InChIKeyWQSZZVCGRAQDBY-UHFFFAOYSA-N
XLogP8.43
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.78
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 170307229) is 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]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-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(C(O)c1cccc(-c2cccc(C(F)(F)F)c2)c1)N1CCCc2nc(C3(c4cccc(-c5csc6ccccc56)c4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is WQSZZVCGRAQDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F3N3O3S/c41-40(42,43)29-12-4-8-25(20-29)24-7-3-10-27(19-24)35(47)37(49)46-18-6-14-33-31(22-46)36(48)45-38(44-33)39(16-17-39)28-11-5-9-26(21-28)32-23-50-34-15-2-1-13-30(32)34/h1-5,7-13,15,19-21,23,35,47H,6,14,16-18,22H2,(H,44,45,48).
What are the key properties of 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 691.78 g/mol, XLogP of 8.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 170307229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).