tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate

C25H32FN3O3 — CID 130287842

IUPACtert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESC=Cc1cc(=O)n(C2CC2)c2c(C)c(N3CCC(CNC(=O)OC(C)(C)C)C3)c(F)cc12
InChIInChI=1S/C25H32FN3O3/c1-6-17-11-21(30)29(18-7-8-18)22-15(2)23(20(26)12-19(17)22)28-10-9-16(14-28)13-27-24(31)32-25(3,4)5/h6,11-12,16,18H,1,7-10,13-14H2,2-5H3,(H,27,31)
InChIKeyXJQOMSZOVLIEFG-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 130287842) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID130287842
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Nametert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESC=Cc1cc(=O)n(C2CC2)c2c(C)c(N3CCC(CNC(=O)OC(C)(C)C)C3)c(F)cc12
InChIInChI=1S/C25H32FN3O3/c1-6-17-11-21(30)29(18-7-8-18)22-15(2)23(20(26)12-19(17)22)28-10-9-16(14-28)13-27-24(31)32-25(3,4)5/h6,11-12,16,18H,1,7-10,13-14H2,2-5H3,(H,27,31)
InChIKeyXJQOMSZOVLIEFG-UHFFFAOYSA-N
XLogP4.78
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 118864704
(E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid
CID 118864809
N-[[1-[4-[(2-aminoethylamino)methyl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 130292787
ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate
CID 118864736
tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate
CID 130287929
methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate
CID 118864573
tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 130287826
tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 69074390
tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate
CID 158773861
[1-[1-cyclopropyl-4-[(dimethylamino)methyl]-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]methyl carbamate
CID 130275905
tert-butyl N-[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-cyanoethyl]carbamate
CID 69449387
tert-butyl N-[[1-cyclopropyl-3,6-difluoro-8-methyl-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoquinolin-4-yl]methyl]carbamate
CID 155935424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate (CID 130287842) is tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate is C=Cc1cc(=O)n(C2CC2)c2c(C)c(N3CCC(CNC(=O)OC(C)(C)C)C3)c(F)cc12.
What is the InChIKey of tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is XJQOMSZOVLIEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-6-17-11-21(30)29(18-7-8-18)22-15(2)23(20(26)12-19(17)22)28-10-9-16(14-28)13-27-24(31)32-25(3,4)5/h6,11-12,16,18H,1,7-10,13-14H2,2-5H3,(H,27,31).
What are the key properties of tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 441.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 130287842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).