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

C29H25F6N3O3 — CID 166815746

IUPAC6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESC=C(c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1)C(F)(F)F
InChIInChI=1S/C29H25F6N3O3/c1-16(28(30,31)32)17-5-2-7-19(13-17)27(10-11-27)26-36-22-9-4-12-38(15-21(22)24(40)37-26)25(41)23(39)18-6-3-8-20(14-18)29(33,34)35/h2-3,5-8,13-14,23,39H,1,4,9-12,15H2,(H,36,37,40)/t23-/m1/s1
InChIKeyXTXRISJVHOWGDC-HSZRJFAPSA-N
MW577.53 g/mol
LogP5.45
Rot. Bonds5

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

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 166815746) has the molecular formula C29H25F6N3O3 and a molecular weight of 577.53 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID166815746
Molecular FormulaC29H25F6N3O3
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC Name6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESC=C(c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1)C(F)(F)F
InChIInChI=1S/C29H25F6N3O3/c1-16(28(30,31)32)17-5-2-7-19(13-17)27(10-11-27)26-36-22-9-4-12-38(15-21(22)24(40)37-26)25(41)23(39)18-6-3-8-20(14-18)29(33,34)35/h2-3,5-8,13-14,23,39H,1,4,9-12,15H2,(H,36,37,40)/t23-/m1/s1
InChIKeyXTXRISJVHOWGDC-HSZRJFAPSA-N
XLogP5.45
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-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-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 166815746) is 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is C=C(c1cccc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)[C@H](O)c3cccc(C(F)(F)F)c3)CCC4)CC2)c1)C(F)(F)F.
What is the InChIKey of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is XTXRISJVHOWGDC-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H25F6N3O3/c1-16(28(30,31)32)17-5-2-7-19(13-17)27(10-11-27)26-36-22-9-4-12-38(15-21(22)24(40)37-26)25(41)23(39)18-6-3-8-20(14-18)29(33,34)35/h2-3,5-8,13-14,23,39H,1,4,9-12,15H2,(H,36,37,40)/t23-/m1/s1.
What are the key properties of 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 577.53 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 166815746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).