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

C23H30FN5O3 — CID 58944928

IUPAC1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILES[C-]#[N+]CCN(CC)CC1(C)CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C23H30FN5O3/c1-5-27(11-9-25-3)13-23(2)8-10-28(14-23)19-17(24)12-16-18(20(19)32-4)29(15-6-7-15)22(31)26-21(16)30/h12,15H,5-11,13-14H2,1-2,4H3,(H,26,30,31)
InChIKeyLQDHTBJSBSPNEP-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.63
Rot. Bonds8

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

1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 58944928) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID58944928
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILES[C-]#[N+]CCN(CC)CC1(C)CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C23H30FN5O3/c1-5-27(11-9-25-3)13-23(2)8-10-28(14-23)19-17(24)12-16-18(20(19)32-4)29(15-6-7-15)22(31)26-21(16)30/h12,15H,5-11,13-14H2,1-2,4H3,(H,26,30,31)
InChIKeyLQDHTBJSBSPNEP-UHFFFAOYSA-N
XLogP2.63
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944854
3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 69447195
3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile
CID 69452199
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 140504612
N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 173256584
1-cyclopropyl-7-[3-[1-(2-isocyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944870
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
CID 90926923
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10023582
7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
CID 10431617
3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile
CID 69450206
3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile
CID 11487054
9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 67444535

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 58944928) is 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione is [C-]#[N+]CCN(CC)CC1(C)CCN(c2c(F)cc3c(=O)[nH]c(=O)n(C4CC4)c3c2OC)C1.
What is the InChIKey of 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is LQDHTBJSBSPNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-5-27(11-9-25-3)13-23(2)8-10-28(14-23)19-17(24)12-16-18(20(19)32-4)29(15-6-7-15)22(31)26-21(16)30/h12,15H,5-11,13-14H2,1-2,4H3,(H,26,30,31).
What are the key properties of 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 443.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 58944928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).