2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine

C25H16FN3O — CID 154574336

IUPAC2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine
SMILESCc1ccc2c(c1)N=Cc1cc3cc(-n4ccc5ccc(F)cc54)ccc3nc1O2
InChIInChI=1S/C25H16FN3O/c1-15-2-7-24-22(10-15)27-14-18-11-17-12-20(5-6-21(17)28-25(18)30-24)29-9-8-16-3-4-19(26)13-23(16)29/h2-14H,1H3
InChIKeyKMXZREZXODOWGR-UHFFFAOYSA-N
MW393.42 g/mol
LogP6.48
Rot. Bonds1

About 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine

2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine (PubChem CID 154574336) has the molecular formula C25H16FN3O and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Name2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine
PubChem CID154574336
Molecular FormulaC25H16FN3O
Molecular Weight393.42 g/mol
Exact Mass393.13
IUPAC Name2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine
SMILESCc1ccc2c(c1)N=Cc1cc3cc(-n4ccc5ccc(F)cc54)ccc3nc1O2
InChIInChI=1S/C25H16FN3O/c1-15-2-7-24-22(10-15)27-14-18-11-17-12-20(5-6-21(17)28-25(18)30-24)29-9-8-16-3-4-19(26)13-23(16)29/h2-14H,1H3
InChIKeyKMXZREZXODOWGR-UHFFFAOYSA-N
XLogP6.48
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-Dimethyl-2-(4-(1-methyl-2-phenyl-3-indolizinyl)phenoxy)ethanamine
CID 389733
5-(Quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
CID 135121370
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[2,3-dihydrochromene-4,4'-piperidine]
CID 10027638
6-Methoxy-4-methyl-1-o-tolyl-1H-pyrrolo[3,2-c]quinoline
CID 44297512
1-Methyl-7-(3-fluorobenzyloxy)-9-(3-fluorobenzyl)-beta-carboline
CID 54766583
2-[(2-Fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767052
2-[(4-Fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767195
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[2,4-dihydrochromene-3,4'-piperidine]
CID 10096191
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 10322402
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[3H-1-benzofuran-2,4'-piperidine]
CID 10434121
2-(5-fluoro-1H-indol-3-yl)-N-((4-isopropyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)ethanamine
CID 44408681
N-((4-benzyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)-2-(5-fluoro-1H-indol-3-yl)ethanamine
CID 44408682

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine?
The IUPAC name of 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine (CID 154574336) is 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine?
The canonical SMILES for 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine is Cc1ccc2c(c1)N=Cc1cc3cc(-n4ccc5ccc(F)cc54)ccc3nc1O2.
What is the InChIKey of 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine?
The InChIKey is KMXZREZXODOWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O/c1-15-2-7-24-22(10-15)27-14-18-11-17-12-20(5-6-21(17)28-25(18)30-24)29-9-8-16-3-4-19(26)13-23(16)29/h2-14H,1H3.
What are the key properties of 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine?
2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine has a molecular weight of 393.42 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoroindol-1-yl)-9-methylquinolino[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 154574336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).