3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride

C17H22ClF2N5O3 — CID 69078708

IUPAC3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
SMILESCOc1c(N2C[C@H](CN)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.Cl
InChIInChI=1S/C17H21F2N5O3.ClH/c1-27-15-13-10(16(25)24(21)17(26)23(13)9-2-3-9)4-11(18)14(15)22-6-8(5-20)12(19)7-22;/h4,8-9,12H,2-3,5-7,20-21H2,1H3;1H/t8-,12+;/m0./s1
InChIKeyNYLXPTOBPUBAKP-JIHQIIETSA-N
MW417.84 g/mol
LogP0.51
Rot. Bonds4

About 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride

3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride (PubChem CID 69078708) has the molecular formula C17H22ClF2N5O3 and a molecular weight of 417.84 g/mol. Its IUPAC name is 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
PubChem CID69078708
Molecular FormulaC17H22ClF2N5O3
Molecular Weight417.84 g/mol
Exact Mass417.14
IUPAC Name3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
SMILESCOc1c(N2C[C@H](CN)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.Cl
InChIInChI=1S/C17H21F2N5O3.ClH/c1-27-15-13-10(16(25)24(21)17(26)23(13)9-2-3-9)4-11(18)14(15)22-6-8(5-20)12(19)7-22;/h4,8-9,12H,2-3,5-7,20-21H2,1H3;1H/t8-,12+;/m0./s1
InChIKeyNYLXPTOBPUBAKP-JIHQIIETSA-N
XLogP0.51
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 69074700
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
3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 69075743
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-(6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10110878
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione;hydrochloride
CID 21041100
3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
CID 58944873
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69073160
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride?
The IUPAC name of 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride (CID 69078708) is 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride is COc1c(N2C[C@H](CN)[C@H](F)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.Cl.
What is the InChIKey of 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride?
The InChIKey is NYLXPTOBPUBAKP-JIHQIIETSA-N. The full InChI is InChI=1S/C17H21F2N5O3.ClH/c1-27-15-13-10(16(25)24(21)17(26)23(13)9-2-3-9)4-11(18)14(15)22-6-8(5-20)12(19)7-22;/h4,8-9,12H,2-3,5-7,20-21H2,1H3;1H/t8-,12+;/m0./s1.
What are the key properties of 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride?
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride has a molecular weight of 417.84 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 69078708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).