4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C27H27ClFN3O3 — CID 25151492

IUPAC4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27ClFN3O3/c28-18-6-8-19(9-7-18)35-20-11-13-32(14-12-20)27(34)23-15-17(5-10-24(23)29)16-25-21-3-1-2-4-22(21)26(33)31-30-25/h5-10,15,20H,1-4,11-14,16H2,(H,31,33)
InChIKeySRGZESDLKCMYAZ-UHFFFAOYSA-N
MW495.98 g/mol
LogP4.72
Rot. Bonds5

About 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 25151492) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID25151492
Molecular FormulaC27H27ClFN3O3
Molecular Weight495.98 g/mol
Exact Mass495.17
IUPAC Name4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27ClFN3O3/c28-18-6-8-19(9-7-18)35-20-11-13-32(14-12-20)27(34)23-15-17(5-10-24(23)29)16-25-21-3-1-2-4-22(21)26(33)31-30-25/h5-10,15,20H,1-4,11-14,16H2,(H,31,33)
InChIKeySRGZESDLKCMYAZ-UHFFFAOYSA-N
XLogP4.72
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466
N,N-diethyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
CID 69320962
2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid
CID 69308606
8-[[3-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 69321881
8-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 69323817
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
CID 169219747
ethyl 4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 69323501
6-[4-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220417
N-[1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 25118007
4-[[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carbonyl)-4-fluorophenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
CID 169220259
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 25151492) is 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is SRGZESDLKCMYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c28-18-6-8-19(9-7-18)35-20-11-13-32(14-12-20)27(34)23-15-17(5-10-24(23)29)16-25-21-3-1-2-4-22(21)26(33)31-30-25/h5-10,15,20H,1-4,11-14,16H2,(H,31,33).
What are the key properties of 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 495.98 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 25151492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).