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

C32H35BF3N3O4 — CID 174147542

IUPAC2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC1(C)OB(c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)Cc4cccc(C(F)(F)F)c4)CCC5)CC3)c2)OC1(C)C
InChIInChI=1S/C32H35BF3N3O4/c1-29(2)30(3,4)43-33(42-29)23-11-6-9-21(18-23)31(13-14-31)28-37-25-12-7-15-39(19-24(25)27(41)38-28)26(40)17-20-8-5-10-22(16-20)32(34,35)36/h5-6,8-11,16,18H,7,12-15,17,19H2,1-4H3,(H,37,38,41)
InChIKeyLWVLOUONGIREDV-UHFFFAOYSA-N
MW593.46 g/mol
LogP4.69
Rot. Bonds5

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

2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 174147542) has the molecular formula C32H35BF3N3O4 and a molecular weight of 593.46 g/mol. Its IUPAC name is 2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID174147542
Molecular FormulaC32H35BF3N3O4
Molecular Weight593.46 g/mol
Exact Mass593.27
IUPAC Name2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCC1(C)OB(c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)Cc4cccc(C(F)(F)F)c4)CCC5)CC3)c2)OC1(C)C
InChIInChI=1S/C32H35BF3N3O4/c1-29(2)30(3,4)43-33(42-29)23-11-6-9-21(18-23)31(13-14-31)28-37-25-12-7-15-39(19-24(25)27(41)38-28)26(40)17-20-8-5-10-22(16-20)32(34,35)36/h5-6,8-11,16,18H,7,12-15,17,19H2,1-4H3,(H,37,38,41)
InChIKeyLWVLOUONGIREDV-UHFFFAOYSA-N
XLogP4.69
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 174147542) is 2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is CC1(C)OB(c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)Cc4cccc(C(F)(F)F)c4)CCC5)CC3)c2)OC1(C)C.
What is the InChIKey of 2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is LWVLOUONGIREDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BF3N3O4/c1-29(2)30(3,4)43-33(42-29)23-11-6-9-21(18-23)31(13-14-31)28-37-25-12-7-15-39(19-24(25)27(41)38-28)26(40)17-20-8-5-10-22(16-20)32(34,35)36/h5-6,8-11,16,18H,7,12-15,17,19H2,1-4H3,(H,37,38,41).
What are the key properties of 2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 593.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 174147542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).