3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione

C17H18ClFN4O3 — CID 11153221

IUPAC3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione
SMILESNn1c(=O)c2cc(F)c(N3CC(O)(C4CC4)C3)c(Cl)c2n(C2CC2)c1=O
InChIInChI=1S/C17H18ClFN4O3/c18-12-13-10(15(24)23(20)16(25)22(13)9-3-4-9)5-11(19)14(12)21-6-17(26,7-21)8-1-2-8/h5,8-9,26H,1-4,6-7,20H2
InChIKeyWXENZTCXDANIBR-UHFFFAOYSA-N
MW380.81 g/mol
LogP0.97
Rot. Bonds3

About 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione

3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione (PubChem CID 11153221) has the molecular formula C17H18ClFN4O3 and a molecular weight of 380.81 g/mol. Its IUPAC name is 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione
PubChem CID11153221
Molecular FormulaC17H18ClFN4O3
Molecular Weight380.81 g/mol
Exact Mass380.11
IUPAC Name3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione
SMILESNn1c(=O)c2cc(F)c(N3CC(O)(C4CC4)C3)c(Cl)c2n(C2CC2)c1=O
InChIInChI=1S/C17H18ClFN4O3/c18-12-13-10(15(24)23(20)16(25)22(13)9-3-4-9)5-11(19)14(12)21-6-17(26,7-21)8-1-2-8/h5,8-9,26H,1-4,6-7,20H2
InChIKeyWXENZTCXDANIBR-UHFFFAOYSA-N
XLogP0.97
TPSA93.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione?
The IUPAC name of 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione (CID 11153221) is 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione?
The canonical SMILES for 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione is Nn1c(=O)c2cc(F)c(N3CC(O)(C4CC4)C3)c(Cl)c2n(C2CC2)c1=O.
What is the InChIKey of 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione?
The InChIKey is WXENZTCXDANIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O3/c18-12-13-10(15(24)23(20)16(25)22(13)9-3-4-9)5-11(19)14(12)21-6-17(26,7-21)8-1-2-8/h5,8-9,26H,1-4,6-7,20H2.
What are the key properties of 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione?
3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione has a molecular weight of 380.81 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione is sourced from PubChem (CID 11153221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).