tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate

C18H20ClFN2O3 — CID 118902514

IUPACtert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)ccc(F)c3c(=O)c2CC1
InChIInChI=1S/C18H20ClFN2O3/c1-18(2,3)25-17(24)22-8-6-10-13(7-9-22)21-15-11(19)4-5-12(20)14(15)16(10)23/h4-5H,6-9H2,1-3H3,(H,21,23)
InChIKeyWDKXCWDFWZYVST-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.66
Rot. Bonds

About tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate

tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate (PubChem CID 118902514) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate
PubChem CID118902514
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC Nametert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)ccc(F)c3c(=O)c2CC1
InChIInChI=1S/C18H20ClFN2O3/c1-18(2,3)25-17(24)22-8-6-10-13(7-9-22)21-15-11(19)4-5-12(20)14(15)16(10)23/h4-5H,6-9H2,1-3H3,(H,21,23)
InChIKeyWDKXCWDFWZYVST-UHFFFAOYSA-N
XLogP3.66
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
CID 170567317
tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 162388693
tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67269055
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 10-chloro-5-oxo-1,2,4,6-tetrahydropyrido[3,4-c][1,8]naphthyridine-3-carboxylate
CID 58564228
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 45328397
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 1-tert-butyl-4-chloro-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146878935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate (CID 118902514) is tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)ccc(F)c3c(=O)c2CC1.
What is the InChIKey of tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate?
The InChIKey is WDKXCWDFWZYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3/c1-18(2,3)25-17(24)22-8-6-10-13(7-9-22)21-15-11(19)4-5-12(20)14(15)16(10)23/h4-5H,6-9H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate?
tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate has a molecular weight of 366.82 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate is sourced from PubChem (CID 118902514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).