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

C24H29FN4O3 — CID 130287929

IUPACtert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate
SMILESC[C@H]1CCN(c2c(F)cc3c(CNC(=O)OC(C)(C)C)cc(=O)n(C4CC4)c3c2C#N)C1
InChIInChI=1S/C24H29FN4O3/c1-14-7-8-28(13-14)22-18(11-26)21-17(10-19(22)25)15(9-20(30)29(21)16-5-6-16)12-27-23(31)32-24(2,3)4/h9-10,14,16H,5-8,12-13H2,1-4H3,(H,27,31)/t14-/m0/s1
InChIKeyOMNFXIMVKAANGU-AWEZNQCLSA-N
MW440.52 g/mol
LogP4.22
Rot. Bonds4

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

tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate (PubChem CID 130287929) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate
PubChem CID130287929
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Nametert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate
SMILESC[C@H]1CCN(c2c(F)cc3c(CNC(=O)OC(C)(C)C)cc(=O)n(C4CC4)c3c2C#N)C1
InChIInChI=1S/C24H29FN4O3/c1-14-7-8-28(13-14)22-18(11-26)21-17(10-19(22)25)15(9-20(30)29(21)16-5-6-16)12-27-23(31)32-24(2,3)4/h9-10,14,16H,5-8,12-13H2,1-4H3,(H,27,31)/t14-/m0/s1
InChIKeyOMNFXIMVKAANGU-AWEZNQCLSA-N
XLogP4.22
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate
CID 130287842
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-[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-cyanoethyl]carbamate
CID 69449387
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
[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 118864704
[1-[1-cyclopropyl-4-[(dimethylamino)methyl]-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]methyl carbamate
CID 130275905
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-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 129196050
(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
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-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 130287826
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-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate (CID 130287929) is tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate is C[C@H]1CCN(c2c(F)cc3c(CNC(=O)OC(C)(C)C)cc(=O)n(C4CC4)c3c2C#N)C1.
What is the InChIKey of tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate?
The InChIKey is OMNFXIMVKAANGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-14-7-8-28(13-14)22-18(11-26)21-17(10-19(22)25)15(9-20(30)29(21)16-5-6-16)12-27-23(31)32-24(2,3)4/h9-10,14,16H,5-8,12-13H2,1-4H3,(H,27,31)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate?
tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate has a molecular weight of 440.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[8-cyano-1-cyclopropyl-6-fluoro-7-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoquinolin-4-yl]methyl]carbamate is sourced from PubChem (CID 130287929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).