7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

C29H31Cl2F2N3O4 — CID 155401492

About 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 155401492) has the molecular formula C29H31Cl2F2N3O4 and a molecular weight of 594.49 g/mol. Its IUPAC name is 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• PubChem CID: 155401492
• Molecular Formula: C29H31Cl2F2N3O4
• Molecular Weight: 594.49 g/mol
• Exact Mass: 593.17
• IUPAC Name: 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• SMILES: O=C(NC1CCC(CNC[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
• InChI: InChI=1S/C29H31Cl2F2N3O4/c30-23-8-7-20(9-25(23)32)40-15-19(37)13-34-12-16-1-3-17(4-2-16)35-29(39)22-14-36(18-5-6-18)27-11-24(31)26(33)10-21(27)28(22)38/h7-11,14,16-19,34,37H,1-6,12-13,15H2,(H,35,39)/t16?,17?,19-/m1/s1
• InChIKey: ANHBONOMJGYIPO-FAFZWHIHSA-N
• XLogP: 5.24
• TPSA: 92.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (CID 155401492) is 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is O=C(NC1CCC(CNC[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O.

What is the InChIKey of 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The InChIKey is ANHBONOMJGYIPO-FAFZWHIHSA-N. The full InChI is InChI=1S/C29H31Cl2F2N3O4/c30-23-8-7-20(9-25(23)32)40-15-19(37)13-34-12-16-1-3-17(4-2-16)35-29(39)22-14-36(18-5-6-18)27-11-24(31)26(33)10-21(27)28(22)38/h7-11,14,16-19,34,37H,1-6,12-13,15H2,(H,35,39)/t16?,17?,19-/m1/s1.

What are the key properties of 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 594.49 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155401492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).