N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide

C23H18FN5O3 — CID 42318863

IUPACN-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4ncccn4)c3O2)c2ccccc2c1=O
InChIInChI=1S/C23H18FN5O3/c1-29-23(31)17-6-3-2-5-16(17)19(28-29)22(30)27-12-15-10-13-9-14(24)11-18(20(13)32-15)21-25-7-4-8-26-21/h2-9,11,15H,10,12H2,1H3,(H,27,30)/t15-/m0/s1
InChIKeyKHHWGVXBZURCEI-HNNXBMFYSA-N
MW431.43 g/mol
LogP2.26
Rot. Bonds4

About N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 42318863) has the molecular formula C23H18FN5O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID42318863
Molecular FormulaC23H18FN5O3
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC NameN-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4ncccn4)c3O2)c2ccccc2c1=O
InChIInChI=1S/C23H18FN5O3/c1-29-23(31)17-6-3-2-5-16(17)19(28-29)22(30)27-12-15-10-13-9-14(24)11-18(20(13)32-15)21-25-7-4-8-26-21/h2-9,11,15H,10,12H2,1H3,(H,27,30)/t15-/m0/s1
InChIKeyKHHWGVXBZURCEI-HNNXBMFYSA-N
XLogP2.26
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45168534
N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42375967
N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 126434484
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45183138
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 45213186
N-[[(2S)-5,7-difluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92757001
2,5-difluoro-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45178279
N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 42212992
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45215564
2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42168406
2,4,5-trifluoro-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45176680
(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide
CID 42324103

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 42318863) is N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4ncccn4)c3O2)c2ccccc2c1=O.
What is the InChIKey of N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is KHHWGVXBZURCEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18FN5O3/c1-29-23(31)17-6-3-2-5-16(17)19(28-29)22(30)27-12-15-10-13-9-14(24)11-18(20(13)32-15)21-25-7-4-8-26-21/h2-9,11,15H,10,12H2,1H3,(H,27,30)/t15-/m0/s1.
What are the key properties of N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 431.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 42318863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).