[(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

C21H20FN3O — CID 91663480

IUPAC[(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC2c3c(F)cccc3CC[C@@H]21
InChIInChI=1S/C21H20FN3O/c22-16-5-1-3-13-7-9-19-15(20(13)16)4-2-10-25(19)21(26)14-6-8-17-18(11-14)24-12-23-17/h1,3,5-6,8,11-12,15,19H,2,4,7,9-10H2,(H,23,24)/t15?,19-/m0/s1
InChIKeyZOAXBNRBMBWPOC-FUBQLUNQSA-N
MW349.41 g/mol
LogP4.04
Rot. Bonds1

About [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone

[(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 91663480) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID91663480
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name[(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCC2c3c(F)cccc3CC[C@@H]21
InChIInChI=1S/C21H20FN3O/c22-16-5-1-3-13-7-9-19-15(20(13)16)4-2-10-25(19)21(26)14-6-8-17-18(11-14)24-12-23-17/h1,3,5-6,8,11-12,15,19H,2,4,7,9-10H2,(H,23,24)/t15?,19-/m0/s1
InChIKeyZOAXBNRBMBWPOC-FUBQLUNQSA-N
XLogP4.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone (CID 91663480) is [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3c(F)cccc3CC[C@@H]21.
What is the InChIKey of [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is ZOAXBNRBMBWPOC-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H20FN3O/c22-16-5-1-3-13-7-9-19-15(20(13)16)4-2-10-25(19)21(26)14-6-8-17-18(11-14)24-12-23-17/h1,3,5-6,8,11-12,15,19H,2,4,7,9-10H2,(H,23,24)/t15?,19-/m0/s1.
What are the key properties of [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone?
[(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 349.41 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-10-fluoro-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 91663480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).