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

C29H22ClFN2O4 — CID 156809227

IUPAC9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-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(-c4cc(O)cc5ccccc45)c(Cl)cc3c1O2
InChIInChI=1S/C29H22ClFN2O4/c1-2-24(36)33-9-7-29(8-10-33)14-23(35)21-15-32-27-20(28(21)37-29)13-22(30)25(26(27)31)19-12-17(34)11-16-5-3-4-6-18(16)19/h2-6,11-13,15,34H,1,7-10,14H2
InChIKeyAEHWWFRTTOGYLB-UHFFFAOYSA-N
MW516.96 g/mol
LogP6.07
Rot. Bonds2

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

9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one (PubChem CID 156809227) has the molecular formula C29H22ClFN2O4 and a molecular weight of 516.96 g/mol. Its IUPAC name is 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
PubChem CID156809227
Molecular FormulaC29H22ClFN2O4
Molecular Weight516.96 g/mol
Exact Mass516.13
IUPAC Name9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-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(-c4cc(O)cc5ccccc45)c(Cl)cc3c1O2
InChIInChI=1S/C29H22ClFN2O4/c1-2-24(36)33-9-7-29(8-10-33)14-23(35)21-15-32-27-20(28(21)37-29)13-22(30)25(26(27)31)19-12-17(34)11-16-5-3-4-6-18(16)19/h2-6,11-13,15,34H,1,7-10,14H2
InChIKeyAEHWWFRTTOGYLB-UHFFFAOYSA-N
XLogP6.07
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-9-chloro-7-fluoro-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
CID 156809228
1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 162457682
8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 162457687
9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-5-[(1-methylpyrrolidin-2-yl)methoxy]-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
CID 162457683
1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
CID 167533371
1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165523
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 130377695

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
The IUPAC name of 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) is 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
The canonical SMILES for 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-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(-c4cc(O)cc5ccccc45)c(Cl)cc3c1O2.
What is the InChIKey of 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
The InChIKey is AEHWWFRTTOGYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O4/c1-2-24(36)33-9-7-29(8-10-33)14-23(35)21-15-32-27-20(28(21)37-29)13-22(30)25(26(27)31)19-12-17(34)11-16-5-3-4-6-18(16)19/h2-6,11-13,15,34H,1,7-10,14H2.
What are the key properties of 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one?
9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one has a molecular weight of 516.96 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 156809227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).