N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C25H31FN2O — CID 129088674

IUPACN-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESCC(C(=O)N[C@H]1CC2CCC1C2)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C25H31FN2O/c1-15(25(29)28-24-13-16-2-3-19(24)12-16)17-4-6-18(7-5-17)21-10-11-27-23-9-8-20(26)14-22(21)23/h8-11,14-19,24H,2-7,12-13H2,1H3,(H,28,29)/t15?,16?,17?,18?,19?,24-/m0/s1
InChIKeyMGJMQZLURKIHHG-FZCQFMHVSA-N
MW394.53 g/mol
LogP5.59
Rot. Bonds4

About N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 129088674) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID129088674
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC NameN-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESCC(C(=O)N[C@H]1CC2CCC1C2)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C25H31FN2O/c1-15(25(29)28-24-13-16-2-3-19(24)12-16)17-4-6-18(7-5-17)21-10-11-27-23-9-8-20(26)14-22(21)23/h8-11,14-19,24H,2-7,12-13H2,1H3,(H,28,29)/t15?,16?,17?,18?,19?,24-/m0/s1
InChIKeyMGJMQZLURKIHHG-FZCQFMHVSA-N
XLogP5.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 129088674) is N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is CC(C(=O)N[C@H]1CC2CCC1C2)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is MGJMQZLURKIHHG-FZCQFMHVSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-15(25(29)28-24-13-16-2-3-19(24)12-16)17-4-6-18(7-5-17)21-10-11-27-23-9-8-20(26)14-22(21)23/h8-11,14-19,24H,2-7,12-13H2,1H3,(H,28,29)/t15?,16?,17?,18?,19?,24-/m0/s1.
What are the key properties of N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 394.53 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 129088674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).