N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide

C22H18FN5O3 — CID 178051533

IUPACN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)Nc3cc(-c4noc([C@H]5C[C@@H]5F)n4)ccc3C)ncnc2c1
InChIInChI=1S/C22H18FN5O3/c1-11-3-4-12(20-27-22(31-28-20)15-9-16(15)23)7-17(11)26-21(29)19-14-6-5-13(30-2)8-18(14)24-10-25-19/h3-8,10,15-16H,9H2,1-2H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyBDQOUMHSPPRQLP-HOTGVXAUSA-N
MW419.42 g/mol
LogP4.07
Rot. Bonds5

About N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide

N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide (PubChem CID 178051533) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide
PubChem CID178051533
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC NameN-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)Nc3cc(-c4noc([C@H]5C[C@@H]5F)n4)ccc3C)ncnc2c1
InChIInChI=1S/C22H18FN5O3/c1-11-3-4-12(20-27-22(31-28-20)15-9-16(15)23)7-17(11)26-21(29)19-14-6-5-13(30-2)8-18(14)24-10-25-19/h3-8,10,15-16H,9H2,1-2H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyBDQOUMHSPPRQLP-HOTGVXAUSA-N
XLogP4.07
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 175682313
3-N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-3,6-dicarboxamide
CID 174294984
6-fluoro-N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide
CID 174292770
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 178051789
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-pyridin-4-yl-1,3-oxazole-5-carboxamide
CID 175682543
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 175682277
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-phenyl-1H-imidazole-5-carboxamide
CID 175682337
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 178051906
2-(2-aminopyrimidin-5-yl)-N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-1,3-oxazole-5-carboxamide
CID 175682830
5-fluoro-N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171796616
(7R,8S)-N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7,8-dihydroxy-7,8-dihydroimidazo[1,2-a]pyridine-3-carboxamide
CID 178051580
N-[5-[5-[(2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-pyrrolidin-1-ylimidazo[1,2-a]pyridine-3-carboxamide
CID 171796858

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide?
The IUPAC name of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide (CID 178051533) is N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide.
What is the SMILES notation for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide?
The canonical SMILES for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide is COc1ccc2c(C(=O)Nc3cc(-c4noc([C@H]5C[C@@H]5F)n4)ccc3C)ncnc2c1.
What is the InChIKey of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide?
The InChIKey is BDQOUMHSPPRQLP-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-11-3-4-12(20-27-22(31-28-20)15-9-16(15)23)7-17(11)26-21(29)19-14-6-5-13(30-2)8-18(14)24-10-25-19/h3-8,10,15-16H,9H2,1-2H3,(H,26,29)/t15-,16-/m0/s1.
What are the key properties of N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide?
N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-7-methoxyquinazoline-4-carboxamide is sourced from PubChem (CID 178051533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).