8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one

C19H15BrClFN2O3 — CID 156809228

IUPAC8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
SMILESC=CC(=O)N1CCC2(CC1)CC(=O)c1cnc3c(F)c(Br)c(Cl)cc3c1O2
InChIInChI=1S/C19H15BrClFN2O3/c1-2-14(26)24-5-3-19(4-6-24)8-13(25)11-9-23-17-10(18(11)27-19)7-12(21)15(20)16(17)22/h2,7,9H,1,3-6,8H2
InChIKeyLPDZMPIMOITEIU-UHFFFAOYSA-N
MW453.70 g/mol
LogP4.30
Rot. Bonds1

About 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one

8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one (PubChem CID 156809228) has the molecular formula C19H15BrClFN2O3 and a molecular weight of 453.70 g/mol. Its IUPAC name is 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
PubChem CID156809228
Molecular FormulaC19H15BrClFN2O3
Molecular Weight453.70 g/mol
Exact Mass451.99
IUPAC Name8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
SMILESC=CC(=O)N1CCC2(CC1)CC(=O)c1cnc3c(F)c(Br)c(Cl)cc3c1O2
InChIInChI=1S/C19H15BrClFN2O3/c1-2-14(26)24-5-3-19(4-6-24)8-13(25)11-9-23-17-10(18(11)27-19)7-12(21)15(20)16(17)22/h2,7,9H,1,3-6,8H2
InChIKeyLPDZMPIMOITEIU-UHFFFAOYSA-N
XLogP4.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
CID 156809227
8-bromo-9-chloro-7-fluoro-1-prop-2-enoylspiro[4H-pyrazino[2,3-c]quinoline-2,3'-pyrrolidine]-3-one
CID 166667156
1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 163934139
prop-2-enyl 6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735528
8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 172556403
8-prop-2-enoyl-1-oxa-8-azaspiro[4.5]decan-3-one
CID 154587219
1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757959
6,8-dichloro-1'-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770267
6,8-dichloro-1'-(furan-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758643
1'-(adamantane-1-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726148
6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735482
1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762660

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
The IUPAC name of 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one (CID 156809228) is 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
The canonical SMILES for 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one is C=CC(=O)N1CCC2(CC1)CC(=O)c1cnc3c(F)c(Br)c(Cl)cc3c1O2.
What is the InChIKey of 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
The InChIKey is LPDZMPIMOITEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClFN2O3/c1-2-14(26)24-5-3-19(4-6-24)8-13(25)11-9-23-17-10(18(11)27-19)7-12(21)15(20)16(17)22/h2,7,9H,1,3-6,8H2.
What are the key properties of 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one has a molecular weight of 453.70 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 156809228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).