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

C23H32FN5O4 — CID 69074697

IUPACtert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate
SMILESCc1c(C(NC(=O)OC(C)(C)C)C2(C)CCNC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C23H32FN5O4/c1-12-16(18(23(5)8-9-26-11-23)27-20(31)33-22(2,3)4)15(24)10-14-17(12)28(13-6-7-13)21(32)29(25)19(14)30/h10,13,18,26H,6-9,11,25H2,1-5H3,(H,27,31)
InChIKeyHJYUZTKTYNZQGN-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.22
Rot. Bonds4

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

tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate (PubChem CID 69074697) has the molecular formula C23H32FN5O4 and a molecular weight of 461.54 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate
PubChem CID69074697
Molecular FormulaC23H32FN5O4
Molecular Weight461.54 g/mol
Exact Mass461.24
IUPAC Nametert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate
SMILESCc1c(C(NC(=O)OC(C)(C)C)C2(C)CCNC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C23H32FN5O4/c1-12-16(18(23(5)8-9-26-11-23)27-20(31)33-22(2,3)4)15(24)10-14-17(12)28(13-6-7-13)21(32)29(25)19(14)30/h10,13,18,26H,6-9,11,25H2,1-5H3,(H,27,31)
InChIKeyHJYUZTKTYNZQGN-UHFFFAOYSA-N
XLogP2.22
TPSA120.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate (CID 69074697) is tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate is Cc1c(C(NC(=O)OC(C)(C)C)C2(C)CCNC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate?
The InChIKey is HJYUZTKTYNZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O4/c1-12-16(18(23(5)8-9-26-11-23)27-20(31)33-22(2,3)4)15(24)10-14-17(12)28(13-6-7-13)21(32)29(25)19(14)30/h10,13,18,26H,6-9,11,25H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate?
tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate has a molecular weight of 461.54 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-(3-methylpyrrolidin-3-yl)methyl]carbamate is sourced from PubChem (CID 69074697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).