2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate

C19H18FN3O3 — CID 123593790

IUPAC2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1F
InChIInChI=1S/C19H18FN3O3/c1-11(2)10-26-19(25)21-16-8-7-12(9-15(16)20)17-13-5-3-4-6-14(13)18(24)23-22-17/h3-9,11H,10H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyLDMWYLJSJJAKIW-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.93
Rot. Bonds4

About 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate

2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate (PubChem CID 123593790) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
PubChem CID123593790
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1F
InChIInChI=1S/C19H18FN3O3/c1-11(2)10-26-19(25)21-16-8-7-12(9-15(16)20)17-13-5-3-4-6-14(13)18(24)23-22-17/h3-9,11H,10H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyLDMWYLJSJJAKIW-UHFFFAOYSA-N
XLogP3.93
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
2-methylpropyl N-(2-aminophenyl)carbamate
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N-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 7901318
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
2-methylpropyl N-(4-chloro-2-iodophenyl)carbamate
CID 107640719
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate
CID 123283208
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
2-methylpropyl N-(2-iodophenyl)carbamate
CID 546432
2,2-difluoroethyl N-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]carbamate
CID 159279664
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate (CID 123593790) is 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate is CC(C)COC(=O)Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1F.
What is the InChIKey of 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
The InChIKey is LDMWYLJSJJAKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-11(2)10-26-19(25)21-16-8-7-12(9-15(16)20)17-13-5-3-4-6-14(13)18(24)23-22-17/h3-9,11H,10H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate?
2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate has a molecular weight of 355.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 123593790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).