N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C24H27FN4O2 — CID 139004673

IUPACN-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCC2CCN(c3ccccc3F)C2)c2ccccc2c1=O
InChIInChI=1S/C24H27FN4O2/c1-16(2)14-29-24(31)19-8-4-3-7-18(19)22(27-29)23(30)26-13-17-11-12-28(15-17)21-10-6-5-9-20(21)25/h3-10,16-17H,11-15H2,1-2H3,(H,26,30)
InChIKeyBZFQUOSOSFZXPJ-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.45
Rot. Bonds6

About N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 139004673) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID139004673
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC NameN-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCC2CCN(c3ccccc3F)C2)c2ccccc2c1=O
InChIInChI=1S/C24H27FN4O2/c1-16(2)14-29-24(31)19-8-4-3-7-18(19)22(27-29)23(30)26-13-17-11-12-28(15-17)21-10-6-5-9-20(21)25/h3-10,16-17H,11-15H2,1-2H3,(H,26,30)
InChIKeyBZFQUOSOSFZXPJ-UHFFFAOYSA-N
XLogP3.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 139004673) is N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NCC2CCN(c3ccccc3F)C2)c2ccccc2c1=O.
What is the InChIKey of N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is BZFQUOSOSFZXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16(2)14-29-24(31)19-8-4-3-7-18(19)22(27-29)23(30)26-13-17-11-12-28(15-17)21-10-6-5-9-20(21)25/h3-10,16-17H,11-15H2,1-2H3,(H,26,30).
What are the key properties of N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 139004673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).