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

C38H33FN4O4 — CID 156896865

IUPAC9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CC2)C1
InChIInChI=1S/C38H33FN4O4/c39-34-16-13-23(18-35-30-11-5-6-12-31(30)36(44)41-40-35)17-32(34)37(45)42-19-24(20-42)21-43(25-14-15-25)38(46)47-22-33-28-9-3-1-7-26(28)27-8-2-4-10-29(27)33/h1-13,16-17,24-25,33H,14-15,18-22H2,(H,41,44)
InChIKeyBCIVDTFIBZOAQA-UHFFFAOYSA-N
MW628.70 g/mol
LogP6.14
Rot. Bonds8

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

9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate (PubChem CID 156896865) has the molecular formula C38H33FN4O4 and a molecular weight of 628.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
PubChem CID156896865
Molecular FormulaC38H33FN4O4
Molecular Weight628.70 g/mol
Exact Mass628.25
IUPAC Name9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CC2)C1
InChIInChI=1S/C38H33FN4O4/c39-34-16-13-23(18-35-30-11-5-6-12-31(30)36(44)41-40-35)17-32(34)37(45)42-19-24(20-42)21-43(25-14-15-25)38(46)47-22-33-28-9-3-1-7-26(28)27-8-2-4-10-29(27)33/h1-13,16-17,24-25,33H,14-15,18-22H2,(H,41,44)
InChIKeyBCIVDTFIBZOAQA-UHFFFAOYSA-N
XLogP6.14
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[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
cyclopropyl N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 162470823
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977
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
4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56833021
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate?
The IUPAC name of 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) is 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC(CN(C(=O)OCC2c3ccccc3-c3ccccc32)C2CC2)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate?
The InChIKey is BCIVDTFIBZOAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN4O4/c39-34-16-13-23(18-35-30-11-5-6-12-31(30)36(44)41-40-35)17-32(34)37(45)42-19-24(20-42)21-43(25-14-15-25)38(46)47-22-33-28-9-3-1-7-26(28)27-8-2-4-10-29(27)33/h1-13,16-17,24-25,33H,14-15,18-22H2,(H,41,44).
What are the key properties of 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate has a molecular weight of 628.70 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-cyclopropyl-N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 156896865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).