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

C34H26F5N3O2S — CID 157028285

IUPAC2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc(C3(c4cccc(-c5csc6ccccc56)c4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H26F5N3O2S/c35-33(36,22-8-4-9-23(17-22)34(37,38)39)31(44)42-15-5-11-27-25(18-42)29(43)41-30(40-27)32(13-14-32)21-7-3-6-20(16-21)26-19-45-28-12-2-1-10-24(26)28/h1-4,6-10,12,16-17,19H,5,11,13-15,18H2,(H,40,41,43)
InChIKeyOJEUEFNQOVSLLJ-UHFFFAOYSA-N
MW635.66 g/mol
LogP7.82
Rot. Bonds5

About 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)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-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157028285) has the molecular formula C34H26F5N3O2S and a molecular weight of 635.66 g/mol. Its IUPAC name is 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)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-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID157028285
Molecular FormulaC34H26F5N3O2S
Molecular Weight635.66 g/mol
Exact Mass635.17
IUPAC Name2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESO=C(N1CCCc2nc(C3(c4cccc(-c5csc6ccccc56)c4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H26F5N3O2S/c35-33(36,22-8-4-9-23(17-22)34(37,38)39)31(44)42-15-5-11-27-25(18-42)29(43)41-30(40-27)32(13-14-32)21-7-3-6-20(16-21)26-19-45-28-12-2-1-10-24(26)28/h1-4,6-10,12,16-17,19H,5,11,13-15,18H2,(H,40,41,43)
InChIKeyOJEUEFNQOVSLLJ-UHFFFAOYSA-N
XLogP7.82
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-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 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-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-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157028285) is 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-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-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-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-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C(N1CCCc2nc(C3(c4cccc(-c5csc6ccccc56)c4)CC3)[nH]c(=O)c2C1)C(F)(F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is OJEUEFNQOVSLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F5N3O2S/c35-33(36,22-8-4-9-23(17-22)34(37,38)39)31(44)42-15-5-11-27-25(18-42)29(43)41-30(40-27)32(13-14-32)21-7-3-6-20(16-21)26-19-45-28-12-2-1-10-24(26)28/h1-4,6-10,12,16-17,19H,5,11,13-15,18H2,(H,40,41,43).
What are the key properties of 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)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-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 635.66 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157028285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).