7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide

C59H45ClF2N10O6 — CID 158846615

About 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide

7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide (PubChem CID 158846615) has the molecular formula C59H45ClF2N10O6 and a molecular weight of 1063.52 g/mol. Its IUPAC name is 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 158846615
• Molecular Formula: C59H45ClF2N10O6
• Molecular Weight: 1063.52 g/mol
• Exact Mass: 1062.32
• IUPAC Name: 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide
• SMILES: CCn1cc(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4c(C)cccc4o3)cc2)c(=O)c2cc(F)c(C)cc21.CCn1cc(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4cc(C)ccc4o3)cc2)c(=O)c2cc(F)c(Cl)cc21
• InChI: InChI=1S/C30H24FN5O3.C29H21ClFN5O3/c1-4-36-15-22(28(37)20-13-23(31)17(3)12-24(20)36)29(38)33-19-10-8-18(9-11-19)27-21(14-32-35-27)30-34-26-16(2)6-5-7-25(26)39-30;1-3-36-14-20(27(37)18-11-22(31)21(30)12-24(18)36)28(38)33-17-7-5-16(6-8-17)26-19(13-32-35-26)29-34-23-10-15(2)4-9-25(23)39-29/h5-15H,4H2,1-3H3,(H,32,35)(H,33,38);4-14H,3H2,1-2H3,(H,32,35)(H,33,38)
• InChIKey: IYXJYDNSLSMWOR-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 211.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.52
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide (CID 158846615) is 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4c(C)cccc4o3)cc2)c(=O)c2cc(F)c(C)cc21.CCn1cc(C(=O)Nc2ccc(-c3[nH]ncc3-c3nc4cc(C)ccc4o3)cc2)c(=O)c2cc(F)c(Cl)cc21.

What is the InChIKey of 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide?

The InChIKey is IYXJYDNSLSMWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O3.C29H21ClFN5O3/c1-4-36-15-22(28(37)20-13-23(31)17(3)12-24(20)36)29(38)33-19-10-8-18(9-11-19)27-21(14-32-35-27)30-34-26-16(2)6-5-7-25(26)39-30;1-3-36-14-20(27(37)18-11-22(31)21(30)12-24(18)36)28(38)33-17-7-5-16(6-8-17)26-19(13-32-35-26)29-34-23-10-15(2)4-9-25(23)39-29/h5-15H,4H2,1-3H3,(H,32,35)(H,33,38);4-14H,3H2,1-2H3,(H,32,35)(H,33,38).

What are the key properties of 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide?

7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 1063.52 g/mol, XLogP of 12.80, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-ethyl-6-fluoro-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide;1-ethyl-6-fluoro-7-methyl-N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 158846615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).