4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C30H32FN7O5 — CID 145471668

IUPAC4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CN1/C(=N/C)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C30H32FN7O5/c1-3-37-21-12-18(4-5-23(21)43-16-24(37)32-2)14-33-26(39)20-13-22(38-25(36-20)19(31)15-35-38)27(40)34-17-29-6-9-30(10-7-29,11-8-29)28(41)42/h3-5,12-13,15H,1,6-11,14,16-17H2,2H3,(H,33,39)(H,34,40)(H,41,42)/b32-24+
InChIKeyONRATRQFCYMOFK-FEZSWGLMSA-N
MW589.63 g/mol
LogP3.32
Rot. Bonds8

About 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 145471668) has the molecular formula C30H32FN7O5 and a molecular weight of 589.63 g/mol. Its IUPAC name is 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID145471668
Molecular FormulaC30H32FN7O5
Molecular Weight589.63 g/mol
Exact Mass589.24
IUPAC Name4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CN1/C(=N/C)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C30H32FN7O5/c1-3-37-21-12-18(4-5-23(21)43-16-24(37)32-2)14-33-26(39)20-13-22(38-25(36-20)19(31)15-35-38)27(40)34-17-29-6-9-30(10-7-29,11-8-29)28(41)42/h3-5,12-13,15H,1,6-11,14,16-17H2,2H3,(H,33,39)(H,34,40)(H,41,42)/b32-24+
InChIKeyONRATRQFCYMOFK-FEZSWGLMSA-N
XLogP3.32
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460814
6-(aminomethyl)-4-methyl-1,4-benzoxazin-3-one;3-fluoro-7-[(4-methoxycarbonyl-1-bicyclo[2.2.2]octanyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 160952040
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59462092
7-N-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462398
7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462964
3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461807
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462799
7-N-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460981
3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460658
3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 59462172
(2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid
CID 59462568

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 145471668) is 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is C=CN1/C(=N/C)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)n4ncc(F)c4n3)cc21.
What is the InChIKey of 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is ONRATRQFCYMOFK-FEZSWGLMSA-N. The full InChI is InChI=1S/C30H32FN7O5/c1-3-37-21-12-18(4-5-23(21)43-16-24(37)32-2)14-33-26(39)20-13-22(38-25(36-20)19(31)15-35-38)27(40)34-17-29-6-9-30(10-7-29,11-8-29)28(41)42/h3-5,12-13,15H,1,6-11,14,16-17H2,2H3,(H,33,39)(H,34,40)(H,41,42)/b32-24+.
What are the key properties of 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 589.63 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 145471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).