6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate

C39H34BrFN6O6 — CID 175931441

IUPAC6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate
SMILESC=COc1ccc(C(=O)OC)c(Br)c1.N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CC6)cc45)ccc3F)CC2)nc1
InChIInChI=1S/C29H25FN6O3.C10H9BrO3/c30-25-7-1-18(14-26-23-15-21(39-20-3-4-20)5-6-22(23)28(37)34-33-26)13-24(25)29(38)36-11-9-35(10-12-36)27-8-2-19(16-31)17-32-27;1-3-14-7-4-5-8(9(11)6-7)10(12)13-2/h1-2,5-8,13,15,17,20H,3-4,9-12,14H2,(H,34,37);3-6H,1H2,2H3
InChIKeyIVMGPZMMKOMXPX-UHFFFAOYSA-N
MW781.64 g/mol
LogP6.18
Rot. Bonds9

About 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate

6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate (PubChem CID 175931441) has the molecular formula C39H34BrFN6O6 and a molecular weight of 781.64 g/mol. Its IUPAC name is 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate.

Molecular Properties

Compound Name6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate
PubChem CID175931441
Molecular FormulaC39H34BrFN6O6
Molecular Weight781.64 g/mol
Exact Mass780.17
IUPAC Name6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate
SMILESC=COc1ccc(C(=O)OC)c(Br)c1.N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CC6)cc45)ccc3F)CC2)nc1
InChIInChI=1S/C29H25FN6O3.C10H9BrO3/c30-25-7-1-18(14-26-23-15-21(39-20-3-4-20)5-6-22(23)28(37)34-33-26)13-24(25)29(38)36-11-9-35(10-12-36)27-8-2-19(16-31)17-32-27;1-3-14-7-4-5-8(9(11)6-7)10(12)13-2/h1-2,5-8,13,15,17,20H,3-4,9-12,14H2,(H,34,37);3-6H,1H2,2H3
InChIKeyIVMGPZMMKOMXPX-UHFFFAOYSA-N
XLogP6.18
TPSA150.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate?
The IUPAC name of 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate (CID 175931441) is 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate.
What is the SMILES notation for 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate?
The canonical SMILES for 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate is C=COc1ccc(C(=O)OC)c(Br)c1.N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CC6)cc45)ccc3F)CC2)nc1.
What is the InChIKey of 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate?
The InChIKey is IVMGPZMMKOMXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3.C10H9BrO3/c30-25-7-1-18(14-26-23-15-21(39-20-3-4-20)5-6-22(23)28(37)34-33-26)13-24(25)29(38)36-11-9-35(10-12-36)27-8-2-19(16-31)17-32-27;1-3-14-7-4-5-8(9(11)6-7)10(12)13-2/h1-2,5-8,13,15,17,20H,3-4,9-12,14H2,(H,34,37);3-6H,1H2,2H3.
What are the key properties of 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate?
6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate has a molecular weight of 781.64 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 2-bromo-4-ethenoxybenzoate is sourced from PubChem (CID 175931441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).