N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

C27H27FN2O3 — CID 21093020

IUPACN-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(OC)c(F)c2)c2ccccc21
InChIInChI=1S/C27H27FN2O3/c1-4-26(31)30(20-10-6-5-7-11-20)24-16-18(2)29(23-13-9-8-12-21(23)24)27(32)19-14-15-25(33-3)22(28)17-19/h5-15,17-18,24H,4,16H2,1-3H3/t18-,24+/m1/s1
InChIKeyDLOFULAPULLMSE-KOSHJBKYSA-N
MW446.52 g/mol
LogP5.76
Rot. Bonds5

About N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (PubChem CID 21093020) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
PubChem CID21093020
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(OC)c(F)c2)c2ccccc21
InChIInChI=1S/C27H27FN2O3/c1-4-26(31)30(20-10-6-5-7-11-20)24-16-18(2)29(23-13-9-8-12-21(23)24)27(32)19-14-15-25(33-3)22(28)17-19/h5-15,17-18,24H,4,16H2,1-3H3/t18-,24+/m1/s1
InChIKeyDLOFULAPULLMSE-KOSHJBKYSA-N
XLogP5.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (CID 21093020) is N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(OC)c(F)c2)c2ccccc21.
What is the InChIKey of N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The InChIKey is DLOFULAPULLMSE-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-4-26(31)30(20-10-6-5-7-11-20)24-16-18(2)29(23-13-9-8-12-21(23)24)27(32)19-14-15-25(33-3)22(28)17-19/h5-15,17-18,24H,4,16H2,1-3H3/t18-,24+/m1/s1.
What are the key properties of N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide has a molecular weight of 446.52 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 21093020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).