N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine

C22H23F3N4 — CID 118758469

IUPACN-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
SMILESCc1nc(N2CCCC(NCc3ccc(F)c(F)c3)CC2)nc2ccc(F)cc12
InChIInChI=1S/C22H23F3N4/c1-14-18-12-16(23)5-7-21(18)28-22(27-14)29-9-2-3-17(8-10-29)26-13-15-4-6-19(24)20(25)11-15/h4-7,11-12,17,26H,2-3,8-10,13H2,1H3
InChIKeyKTNODOMVDJDNHM-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.50
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine

N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine (PubChem CID 118758469) has the molecular formula C22H23F3N4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
PubChem CID118758469
Molecular FormulaC22H23F3N4
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
SMILESCc1nc(N2CCCC(NCc3ccc(F)c(F)c3)CC2)nc2ccc(F)cc12
InChIInChI=1S/C22H23F3N4/c1-14-18-12-16(23)5-7-21(18)28-22(27-14)29-9-2-3-17(8-10-29)26-13-15-4-6-19(24)20(25)11-15/h4-7,11-12,17,26H,2-3,8-10,13H2,1H3
InChIKeyKTNODOMVDJDNHM-UHFFFAOYSA-N
XLogP4.50
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine with MolForge

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Related Compounds

(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 125165033
N-[(2,6-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
CID 45242627
1-(6-fluoro-4-methylquinazolin-2-yl)-N-(oxan-4-yl)azepan-4-amine
CID 45222958
6-fluoro-4-methyl-2-piperidin-1-ylquinazoline
CID 139333383
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
(4R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylethyl)azepan-4-amine
CID 26344248
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
CID 45168543
(2R)-1-[[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino]butan-2-ol
CID 42435274
1-(6-methoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 126465178
1-(6-fluoro-4-methylquinazolin-2-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 42275943
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine
CID 45196940

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine (CID 118758469) is N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine is Cc1nc(N2CCCC(NCc3ccc(F)c(F)c3)CC2)nc2ccc(F)cc12.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine?
The InChIKey is KTNODOMVDJDNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4/c1-14-18-12-16(23)5-7-21(18)28-22(27-14)29-9-2-3-17(8-10-29)26-13-15-4-6-19(24)20(25)11-15/h4-7,11-12,17,26H,2-3,8-10,13H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine?
N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine has a molecular weight of 400.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine is sourced from PubChem (CID 118758469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).