[1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid

C38H33FN4O4 — CID 166790694

IUPAC[1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CN(C(=O)O)C2(CC3c4ccccc4-c4ccccc43)CC2)C1
InChIInChI=1S/C38H33FN4O4/c39-33-14-13-23(18-34-29-11-5-6-12-30(29)35(44)41-40-34)17-31(33)36(45)42-20-24(21-42)22-43(37(46)47)38(15-16-38)19-32-27-9-3-1-7-25(27)26-8-2-4-10-28(26)32/h1-14,17,24,32H,15-16,18-22H2,(H,41,44)(H,46,47)
InChIKeyONGNKSJJBYRJJT-UHFFFAOYSA-N
MW628.70 g/mol
LogP6.44
Rot. Bonds8

About [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid

[1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid (PubChem CID 166790694) has the molecular formula C38H33FN4O4 and a molecular weight of 628.70 g/mol. Its IUPAC name is [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid
PubChem CID166790694
Molecular FormulaC38H33FN4O4
Molecular Weight628.70 g/mol
Exact Mass628.25
IUPAC Name[1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CN(C(=O)O)C2(CC3c4ccccc4-c4ccccc43)CC2)C1
InChIInChI=1S/C38H33FN4O4/c39-33-14-13-23(18-34-29-11-5-6-12-30(29)35(44)41-40-34)17-31(33)36(45)42-20-24(21-42)22-43(37(46)47)38(15-16-38)19-32-27-9-3-1-7-25(27)26-8-2-4-10-28(26)32/h1-14,17,24,32H,15-16,18-22H2,(H,41,44)(H,46,47)
InChIKeyONGNKSJJBYRJJT-UHFFFAOYSA-N
XLogP6.44
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 156896865
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
cyclopropyl N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 162470823
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
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
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757

Frequently Asked Questions

What is the IUPAC name of [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid?
The IUPAC name of [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid (CID 166790694) is [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CN(C(=O)O)C2(CC3c4ccccc4-c4ccccc43)CC2)C1.
What is the InChIKey of [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid?
The InChIKey is ONGNKSJJBYRJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN4O4/c39-33-14-13-23(18-34-29-11-5-6-12-30(29)35(44)41-40-34)17-31(33)36(45)42-20-24(21-42)22-43(37(46)47)38(15-16-38)19-32-27-9-3-1-7-25(27)26-8-2-4-10-28(26)32/h1-14,17,24,32H,15-16,18-22H2,(H,41,44)(H,46,47).
What are the key properties of [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid?
[1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid has a molecular weight of 628.70 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 166790694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).