1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione

C20H24FN5O3 — CID 58944854

IUPAC1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
SMILES[C-]#[N+]CCN(C)C1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C20H24FN5O3/c1-22-7-9-24(2)13-6-8-25(11-13)17-15(21)10-14-16(18(17)29-3)26(12-4-5-12)20(28)23-19(14)27/h10,12-13H,4-9,11H2,2-3H3,(H,23,27,28)
InChIKeyRDMDDLHAVDWKEC-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.60
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione

1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione (PubChem CID 58944854) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
PubChem CID58944854
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
SMILES[C-]#[N+]CCN(C)C1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C20H24FN5O3/c1-22-7-9-24(2)13-6-8-25(11-13)17-15(21)10-14-16(18(17)29-3)26(12-4-5-12)20(28)23-19(14)27/h10,12-13H,4-9,11H2,2-3H3,(H,23,27,28)
InChIKeyRDMDDLHAVDWKEC-UHFFFAOYSA-N
XLogP1.60
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione with MolForge

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Related Compounds

1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 58944928
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 140504612
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
CID 90926923
1-cyclopropyl-7-[3-[1-(2-isocyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944870
3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 69447195
9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 66742227
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10023582
N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 173256584
7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
CID 10431617
7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 22353680
3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile
CID 11487054
3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58945003

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione (CID 58944854) is 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione is [C-]#[N+]CCN(C)C1CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?
The InChIKey is RDMDDLHAVDWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-22-7-9-24(2)13-6-8-25(11-13)17-15(21)10-14-16(18(17)29-3)26(12-4-5-12)20(28)23-19(14)27/h10,12-13H,4-9,11H2,2-3H3,(H,23,27,28).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?
1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione has a molecular weight of 401.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 58944854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).