N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide

C27H27FN4O4 — CID 169219747

IUPACN-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
SMILESO=C(NC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)C1)C1CC1
InChIInChI=1S/C27H27FN4O4/c28-23-9-4-15(10-22(23)27(35)32-13-17(14-32)29-25(33)16-5-6-16)11-24-21-12-19(36-18-2-1-3-18)7-8-20(21)26(34)31-30-24/h4,7-10,12,16-18H,1-3,5-6,11,13-14H2,(H,29,33)(H,31,34)
InChIKeySWPHJPNZGYPAQE-UHFFFAOYSA-N
MW490.54 g/mol
LogP2.93
Rot. Bonds7

About N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide

N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide (PubChem CID 169219747) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
PubChem CID169219747
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC NameN-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
SMILESO=C(NC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)C1)C1CC1
InChIInChI=1S/C27H27FN4O4/c28-23-9-4-15(10-22(23)27(35)32-13-17(14-32)29-25(33)16-5-6-16)11-24-21-12-19(36-18-2-1-3-18)7-8-20(21)26(34)31-30-24/h4,7-10,12,16-18H,1-3,5-6,11,13-14H2,(H,29,33)(H,31,34)
InChIKeySWPHJPNZGYPAQE-UHFFFAOYSA-N
XLogP2.93
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile
CID 169220373
5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
CID 169219558
6-[4-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220417
6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
CID 169220024
6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
CID 169220006
6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 169219592
6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219809
6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile
CID 169219630
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25151492

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide (CID 169219747) is N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide is O=C(NC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)C1)C1CC1.
What is the InChIKey of N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide?
The InChIKey is SWPHJPNZGYPAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-23-9-4-15(10-22(23)27(35)32-13-17(14-32)29-25(33)16-5-6-16)11-24-21-12-19(36-18-2-1-3-18)7-8-20(21)26(34)31-30-24/h4,7-10,12,16-18H,1-3,5-6,11,13-14H2,(H,29,33)(H,31,34).
What are the key properties of N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide?
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide has a molecular weight of 490.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 169219747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).