8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide

C21H19BrFN3O2 — CID 134497953

IUPAC8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide
SMILESCN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(Br)c(F)ccc12
InChIInChI=1S/C21H19BrFN3O2/c1-26(2)20-13-7-8-15(23)18(22)19(13)24-11-14(20)21(27)25-16-9-10-28-17-6-4-3-5-12(16)17/h3-8,11,16H,9-10H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyYLYOCBMZXSPFAY-INIZCTEOSA-N
MW444.30 g/mol
LogP4.46
Rot. Bonds3

About 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide

8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide (PubChem CID 134497953) has the molecular formula C21H19BrFN3O2 and a molecular weight of 444.30 g/mol. Its IUPAC name is 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide
PubChem CID134497953
Molecular FormulaC21H19BrFN3O2
Molecular Weight444.30 g/mol
Exact Mass443.06
IUPAC Name8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide
SMILESCN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(Br)c(F)ccc12
InChIInChI=1S/C21H19BrFN3O2/c1-26(2)20-13-7-8-15(23)18(22)19(13)24-11-14(20)21(27)25-16-9-10-28-17-6-4-3-5-12(16)17/h3-8,11,16H,9-10H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyYLYOCBMZXSPFAY-INIZCTEOSA-N
XLogP4.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-8-(2-fluorophenyl)-1,7-naphthyridine-3-carboxamide
CID 154942273
N-(3,4-dihydro-2H-chromen-4-yl)-4-(dimethylamino)-8-(3-methoxyprop-1-ynyl)quinoline-3-carboxamide
CID 137462490
8-(3,5-dichloro-2-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-1,7-naphthyridine-3-carboxamide
CID 154951312
8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide
CID 137462474
8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide
CID 134498034
7-chloro-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-1,5-naphthyridine-3-carboxamide
CID 146501502
N-[(4R)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-8-(3,5-dichlorophenyl)-4-(dimethylamino)-1,7-naphthyridine-3-carboxamide
CID 154942170
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
8-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-4-(oxan-4-yl)quinoline-3-carboxamide
CID 146252297
1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide
CID 152677178
N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 167506426
4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134502143

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide?
The IUPAC name of 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide (CID 134497953) is 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide.
What is the SMILES notation for 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide?
The canonical SMILES for 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide is CN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(Br)c(F)ccc12.
What is the InChIKey of 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide?
The InChIKey is YLYOCBMZXSPFAY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19BrFN3O2/c1-26(2)20-13-7-8-15(23)18(22)19(13)24-11-14(20)21(27)25-16-9-10-28-17-6-4-3-5-12(16)17/h3-8,11,16H,9-10H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide?
8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide has a molecular weight of 444.30 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-7-fluoroquinoline-3-carboxamide is sourced from PubChem (CID 134497953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).