8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide

C18H13BrClN3O2 — CID 137372084

IUPAC8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1nnc2c(Br)cccc2c1Cl
InChIInChI=1S/C18H13BrClN3O2/c19-12-6-3-5-11-15(20)17(23-22-16(11)12)18(24)21-13-8-9-25-14-7-2-1-4-10(13)14/h1-7,13H,8-9H2,(H,21,24)/t13-/m0/s1
InChIKeyXRDRIMAALJTGSI-ZDUSSCGKSA-N
MW418.68 g/mol
LogP4.30
Rot. Bonds2

About 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide

8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide (PubChem CID 137372084) has the molecular formula C18H13BrClN3O2 and a molecular weight of 418.68 g/mol. Its IUPAC name is 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide.

Molecular Properties

Compound Name8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide
PubChem CID137372084
Molecular FormulaC18H13BrClN3O2
Molecular Weight418.68 g/mol
Exact Mass416.99
IUPAC Name8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1nnc2c(Br)cccc2c1Cl
InChIInChI=1S/C18H13BrClN3O2/c19-12-6-3-5-11-15(20)17(23-22-16(11)12)18(24)21-13-8-9-25-14-7-2-1-4-10(13)14/h1-7,13H,8-9H2,(H,21,24)/t13-/m0/s1
InChIKeyXRDRIMAALJTGSI-ZDUSSCGKSA-N
XLogP4.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide
CID 134498034
8-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-4-(oxan-4-yl)quinoline-3-carboxamide
CID 146252297
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-1H-indole-2-carboxamide
CID 47048118
8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-sulfonamide
CID 150542677
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
3,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46813722
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-6-fluorobenzamide
CID 51173221
N-(3,4-dihydro-2H-chromen-4-yl)pyridine-4-carboxamide
CID 18164392
8-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-2,4-dimethyl-4H-chromene-3-carboxamide
CID 146561803
2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547
4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide
CID 115769510
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-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide?
The IUPAC name of 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide (CID 137372084) is 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide.
What is the SMILES notation for 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide?
The canonical SMILES for 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1nnc2c(Br)cccc2c1Cl.
What is the InChIKey of 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide?
The InChIKey is XRDRIMAALJTGSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H13BrClN3O2/c19-12-6-3-5-11-15(20)17(23-22-16(11)12)18(24)21-13-8-9-25-14-7-2-1-4-10(13)14/h1-7,13H,8-9H2,(H,21,24)/t13-/m0/s1.
What are the key properties of 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide?
8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide has a molecular weight of 418.68 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cinnoline-3-carboxamide is sourced from PubChem (CID 137372084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).