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

C29H31FN6O6 — CID 59460623

IUPAC4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C29H31FN6O6/c1-2-35-20-11-17(3-4-22(20)42-15-23(35)37)13-31-25(38)19-12-21(36-24(34-19)18(30)14-33-36)26(39)32-16-28-5-8-29(9-6-28,10-7-28)27(40)41/h3-4,11-12,14H,2,5-10,13,15-16H2,1H3,(H,31,38)(H,32,39)(H,40,41)
InChIKeyDHZWDLDPEGTSMT-UHFFFAOYSA-N
MW578.60 g/mol
LogP2.70
Rot. Bonds8

About 4-[[[5-[(4-ethyl-3-oxo-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-ethyl-3-oxo-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 59460623) has the molecular formula C29H31FN6O6 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[[[5-[(4-ethyl-3-oxo-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-ethyl-3-oxo-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 CID59460623
Molecular FormulaC29H31FN6O6
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name4-[[[5-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C29H31FN6O6/c1-2-35-20-11-17(3-4-22(20)42-15-23(35)37)13-31-25(38)19-12-21(36-24(34-19)18(30)14-33-36)26(39)32-16-28-5-8-29(9-6-28,10-7-28)27(40)41/h3-4,11-12,14H,2,5-10,13,15-16H2,1H3,(H,31,38)(H,32,39)(H,40,41)
InChIKeyDHZWDLDPEGTSMT-UHFFFAOYSA-N
XLogP2.70
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[[5-[(4-ethyl-3-oxo-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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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(4-ethyl-3-oxo-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-ethyl-3-oxo-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 59460623) is 4-[[[5-[(4-ethyl-3-oxo-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-ethyl-3-oxo-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-ethyl-3-oxo-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 CCN1C(=O)COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)n4ncc(F)c4n3)cc21.
What is the InChIKey of 4-[[[5-[(4-ethyl-3-oxo-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 DHZWDLDPEGTSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O6/c1-2-35-20-11-17(3-4-22(20)42-15-23(35)37)13-31-25(38)19-12-21(36-24(34-19)18(30)14-33-36)26(39)32-16-28-5-8-29(9-6-28,10-7-28)27(40)41/h3-4,11-12,14H,2,5-10,13,15-16H2,1H3,(H,31,38)(H,32,39)(H,40,41).
What are the key properties of 4-[[[5-[(4-ethyl-3-oxo-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-ethyl-3-oxo-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 578.60 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(4-ethyl-3-oxo-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 59460623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).