7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one

C24H25BrClFN4O3 — CID 156809279

IUPAC7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one
SMILESC=CC(=O)N1CCC2(CC1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc3c12
InChIInChI=1S/C24H25BrClFN4O3/c1-3-16(32)31-9-6-24(7-10-31)17-14-11-15(26)18(25)19(27)20(14)28-22(21(17)29-23(24)33)34-12-13-5-4-8-30(13)2/h3,11,13H,1,4-10,12H2,2H3,(H,29,33)/t13-/m0/s1
InChIKeyGRKQVBBUTONSTB-ZDUSSCGKSA-N
MW551.84 g/mol
LogP4.26
Rot. Bonds4

About 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one

7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one (PubChem CID 156809279) has the molecular formula C24H25BrClFN4O3 and a molecular weight of 551.84 g/mol. Its IUPAC name is 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one.

Molecular Properties

Compound Name7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one
PubChem CID156809279
Molecular FormulaC24H25BrClFN4O3
Molecular Weight551.84 g/mol
Exact Mass550.08
IUPAC Name7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one
SMILESC=CC(=O)N1CCC2(CC1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc3c12
InChIInChI=1S/C24H25BrClFN4O3/c1-3-16(32)31-9-6-24(7-10-31)17-14-11-15(26)18(25)19(27)20(14)28-22(21(17)29-23(24)33)34-12-13-5-4-8-30(13)2/h3,11,13H,1,4-10,12H2,2H3,(H,29,33)/t13-/m0/s1
InChIKeyGRKQVBBUTONSTB-ZDUSSCGKSA-N
XLogP4.26
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one?
The IUPAC name of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one (CID 156809279) is 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one.
What is the SMILES notation for 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one?
The canonical SMILES for 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one is C=CC(=O)N1CCC2(CC1)C(=O)Nc1c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc3c12.
What is the InChIKey of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one?
The InChIKey is GRKQVBBUTONSTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25BrClFN4O3/c1-3-16(32)31-9-6-24(7-10-31)17-14-11-15(26)18(25)19(27)20(14)28-22(21(17)29-23(24)33)34-12-13-5-4-8-30(13)2/h3,11,13H,1,4-10,12H2,2H3,(H,29,33)/t13-/m0/s1.
What are the key properties of 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one?
7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one has a molecular weight of 551.84 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-prop-2-enoylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one is sourced from PubChem (CID 156809279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).