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

C35H32F3N3O2 — CID 166815913

IUPAC2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESC=C(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)Cc3cccc(-c5cccc(C(F)(F)F)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C35H32F3N3O2/c1-22(2)24-8-4-11-27(19-24)34(14-15-34)33-39-30-13-6-16-41(21-29(30)32(43)40-33)31(42)18-23-7-3-9-25(17-23)26-10-5-12-28(20-26)35(36,37)38/h3-5,7-12,17,19-20H,1,6,13-16,18,21H2,2H3,(H,39,40,43)
InChIKeyIKXFTWUJKSYWAN-UHFFFAOYSA-N
MW583.65 g/mol
LogP7.09
Rot. Bonds6

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

2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 166815913) has the molecular formula C35H32F3N3O2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[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-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID166815913
Molecular FormulaC35H32F3N3O2
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC Name2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESC=C(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)Cc3cccc(-c5cccc(C(F)(F)F)c5)c3)CCC4)CC2)c1
InChIInChI=1S/C35H32F3N3O2/c1-22(2)24-8-4-11-27(19-24)34(14-15-34)33-39-30-13-6-16-41(21-29(30)32(43)40-33)31(42)18-23-7-3-9-25(17-23)26-10-5-12-28(20-26)35(36,37)38/h3-5,7-12,17,19-20H,1,6,13-16,18,21H2,2H3,(H,39,40,43)
InChIKeyIKXFTWUJKSYWAN-UHFFFAOYSA-N
XLogP7.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]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-prop-1-en-2-ylphenyl)cyclopropyl]-6-[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-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 166815913) is 2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[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-prop-1-en-2-ylphenyl)cyclopropyl]-6-[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-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is C=C(C)c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)Cc3cccc(-c5cccc(C(F)(F)F)c5)c3)CCC4)CC2)c1.
What is the InChIKey of 2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is IKXFTWUJKSYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O2/c1-22(2)24-8-4-11-27(19-24)34(14-15-34)33-39-30-13-6-16-41(21-29(30)32(43)40-33)31(42)18-23-7-3-9-25(17-23)26-10-5-12-28(20-26)35(36,37)38/h3-5,7-12,17,19-20H,1,6,13-16,18,21H2,2H3,(H,39,40,43).
What are the key properties of 2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[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 583.65 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-prop-1-en-2-ylphenyl)cyclopropyl]-6-[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 166815913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).