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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESO=C(NC1CCC(CNC[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=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
InChIKeyANHBONOMJGYIPO-FAFZWHIHSA-N
MW594.49 g/mol
LogP5.24
Rot. Bonds10

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 Name7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
PubChem CID155401492
Molecular FormulaC29H31Cl2F2N3O4
Molecular Weight594.49 g/mol
Exact Mass593.17
IUPAC Name7-chloro-N-[4-[[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
SMILESO=C(NC1CCC(CNC[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=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
InChIKeyANHBONOMJGYIPO-FAFZWHIHSA-N
XLogP5.24
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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).

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