2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one

C16H12F2IN3O — CID 90235932

IUPAC2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one
SMILESC[C@H](N)c1nc2c(I)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H12F2IN3O/c1-8(20)15-21-14-12(3-2-4-13(14)19)16(23)22(15)11-6-9(17)5-10(18)7-11/h2-8H,20H2,1H3/t8-/m0/s1
InChIKeyCDNBGTVPOOKFHK-QMMMGPOBSA-N
MW427.19 g/mol
LogP3.29
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one (PubChem CID 90235932) has the molecular formula C16H12F2IN3O and a molecular weight of 427.19 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one
PubChem CID90235932
Molecular FormulaC16H12F2IN3O
Molecular Weight427.19 g/mol
Exact Mass427.00
IUPAC Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one
SMILESC[C@H](N)c1nc2c(I)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H12F2IN3O/c1-8(20)15-21-14-12(3-2-4-13(14)19)16(23)22(15)11-6-9(17)5-10(18)7-11/h2-8H,20H2,1H3/t8-/m0/s1
InChIKeyCDNBGTVPOOKFHK-QMMMGPOBSA-N
XLogP3.29
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-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

Related Compounds

2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235637
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(S)-amino(cyclopropyl)methyl]-6-fluoro-3-(3-fluorophenyl)-8-iodoquinazolin-4-one
CID 118677845
2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one
CID 90235858
N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide
CID 123957042
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
CID 118677599
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one (CID 90235932) is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one is C[C@H](N)c1nc2c(I)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one?
The InChIKey is CDNBGTVPOOKFHK-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12F2IN3O/c1-8(20)15-21-14-12(3-2-4-13(14)19)16(23)22(15)11-6-9(17)5-10(18)7-11/h2-8H,20H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one?
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one has a molecular weight of 427.19 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one is sourced from PubChem (CID 90235932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).