N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

C29H21F5N2O2 — CID 167506426

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
SMILESO=C(NC1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1C1CC(F)C1
InChIInChI=1S/C29H21F5N2O2/c30-15-9-14(10-15)25-18-5-6-21(32)26(19-11-16(31)12-22(33)27(19)34)28(18)35-13-20(25)29(37)36-23-7-8-38-24-4-2-1-3-17(23)24/h1-6,11-15,23H,7-10H2,(H,36,37)
InChIKeyZBOOZFLSCMHXMY-UHFFFAOYSA-N
MW524.49 g/mol
LogP6.93
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide

N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (PubChem CID 167506426) has the molecular formula C29H21F5N2O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
PubChem CID167506426
Molecular FormulaC29H21F5N2O2
Molecular Weight524.49 g/mol
Exact Mass524.15
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
SMILESO=C(NC1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1C1CC(F)C1
InChIInChI=1S/C29H21F5N2O2/c30-15-9-14(10-15)25-18-5-6-21(32)26(19-11-16(31)12-22(33)27(19)34)28(18)35-13-20(25)29(37)36-23-7-8-38-24-4-2-1-3-17(23)24/h1-6,11-15,23H,7-10H2,(H,36,37)
InChIKeyZBOOZFLSCMHXMY-UHFFFAOYSA-N
XLogP6.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134502143
N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134511483
(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 156881964
4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide
CID 168863137
8-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-4-(oxan-4-yl)quinoline-3-carboxamide
CID 146252297
8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide
CID 134497953
4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 169227473
8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide
CID 134498034
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-phenyl-1,7-naphthyridine-3-carboxamide
CID 154942201
8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-ylquinoline-3-carboxamide
CID 134502145
2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide (CID 167506426) is N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is O=C(NC1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc2c1C1CC(F)C1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
The InChIKey is ZBOOZFLSCMHXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N2O2/c30-15-9-14(10-15)25-18-5-6-21(32)26(19-11-16(31)12-22(33)27(19)34)28(18)35-13-20(25)29(37)36-23-7-8-38-24-4-2-1-3-17(23)24/h1-6,11-15,23H,7-10H2,(H,36,37).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide?
N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide has a molecular weight of 524.49 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide is sourced from PubChem (CID 167506426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).