tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate

C21H27F2N5O5 — CID 69074700

IUPACtert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
SMILESCOc1c(N2CC(F)C(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C21H27F2N5O5/c1-21(2,3)33-19(30)25-14-9-26(8-13(14)23)16-12(22)7-11-15(17(16)32-4)27(10-5-6-10)20(31)28(24)18(11)29/h7,10,13-14H,5-6,8-9,24H2,1-4H3,(H,25,30)
InChIKeyOTRDAPWNFMFHST-UHFFFAOYSA-N
MW467.47 g/mol
LogP1.41
Rot. Bonds4

About tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate

tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 69074700) has the molecular formula C21H27F2N5O5 and a molecular weight of 467.47 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID69074700
Molecular FormulaC21H27F2N5O5
Molecular Weight467.47 g/mol
Exact Mass467.20
IUPAC Nametert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
SMILESCOc1c(N2CC(F)C(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C21H27F2N5O5/c1-21(2,3)33-19(30)25-14-9-26(8-13(14)23)16-12(22)7-11-15(17(16)32-4)27(10-5-6-10)20(31)28(24)18(11)29/h7,10,13-14H,5-6,8-9,24H2,1-4H3,(H,25,30)
InChIKeyOTRDAPWNFMFHST-UHFFFAOYSA-N
XLogP1.41
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[2-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 58944933
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69076864
3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10271056
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-[(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-morpholin-3-ylmethyl]carbamate
CID 91345323
tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 129196050
3-amino-1-cyclopropyl-6-fluoro-7-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11417586
3-amino-7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10199584
3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 67013818
[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea
CID 69073896
3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
CID 58944873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate (CID 69074700) is tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate is COc1c(N2CC(F)C(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is OTRDAPWNFMFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O5/c1-21(2,3)33-19(30)25-14-9-26(8-13(14)23)16-12(22)7-11-15(17(16)32-4)27(10-5-6-10)20(31)28(24)18(11)29/h7,10,13-14H,5-6,8-9,24H2,1-4H3,(H,25,30).
What are the key properties of tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 467.47 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69074700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).