2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one

C18H14F2IN3O — CID 118677845

IUPAC2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one
SMILESN[C@H](c1nc2c(I)cc(F)cc2c(=O)n1-c1cccc(F)c1)C1CC1
InChIInChI=1S/C18H14F2IN3O/c19-10-2-1-3-12(6-10)24-17(15(22)9-4-5-9)23-16-13(18(24)25)7-11(20)8-14(16)21/h1-3,6-9,15H,4-5,22H2/t15-/m0/s1
InChIKeyBWVWKOAAQDNVAV-HNNXBMFYSA-N
MW453.23 g/mol
LogP3.68
Rot. Bonds3

About 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one

2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one (PubChem CID 118677845) has the molecular formula C18H14F2IN3O and a molecular weight of 453.23 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one.

Molecular Properties

Compound Name2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one
PubChem CID118677845
Molecular FormulaC18H14F2IN3O
Molecular Weight453.23 g/mol
Exact Mass453.01
IUPAC Name2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one
SMILESN[C@H](c1nc2c(I)cc(F)cc2c(=O)n1-c1cccc(F)c1)C1CC1
InChIInChI=1S/C18H14F2IN3O/c19-10-2-1-3-12(6-10)24-17(15(22)9-4-5-9)23-16-13(18(24)25)7-11(20)8-14(16)21/h1-3,6-9,15H,4-5,22H2/t15-/m0/s1
InChIKeyBWVWKOAAQDNVAV-HNNXBMFYSA-N
XLogP3.68
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one?
The IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one (CID 118677845) is 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one.
What is the SMILES notation for 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one?
The canonical SMILES for 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one is N[C@H](c1nc2c(I)cc(F)cc2c(=O)n1-c1cccc(F)c1)C1CC1.
What is the InChIKey of 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one?
The InChIKey is BWVWKOAAQDNVAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14F2IN3O/c19-10-2-1-3-12(6-10)24-17(15(22)9-4-5-9)23-16-13(18(24)25)7-11(20)8-14(16)21/h1-3,6-9,15H,4-5,22H2/t15-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one?
2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one has a molecular weight of 453.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one is sourced from PubChem (CID 118677845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).