(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide

C28H31FN2O5 — CID 1023452

IUPAC(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C28H31FN2O5/c1-15-23(27(33)31-18-9-7-17(29)8-10-18)24(25-19(30-15)13-28(2,3)14-20(25)32)16-11-21(34-4)26(36-6)22(12-16)35-5/h7-12,24,30H,13-14H2,1-6H3,(H,31,33)/t24-/m1/s1
InChIKeyAZCZRVBYWDUWCJ-XMMPIXPASA-N
MW494.56 g/mol
LogP5.09
Rot. Bonds6

About (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1023452) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1023452
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C28H31FN2O5/c1-15-23(27(33)31-18-9-7-17(29)8-10-18)24(25-19(30-15)13-28(2,3)14-20(25)32)16-11-21(34-4)26(36-6)22(12-16)35-5/h7-12,24,30H,13-14H2,1-6H3,(H,31,33)/t24-/m1/s1
InChIKeyAZCZRVBYWDUWCJ-XMMPIXPASA-N
XLogP5.09
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022566
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 30135373
4-(3-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142947
4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900697
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981428
N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2949258
N-(4-fluorophenyl)-2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3475823
methyl 2-[[2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4917036
(4R)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1340169
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110369
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1023452) is (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is AZCZRVBYWDUWCJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-15-23(27(33)31-18-9-7-17(29)8-10-18)24(25-19(30-15)13-28(2,3)14-20(25)32)16-11-21(34-4)26(36-6)22(12-16)35-5/h7-12,24,30H,13-14H2,1-6H3,(H,31,33)/t24-/m1/s1.
What are the key properties of (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1023452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).