[(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium

C24H31FN5O+ — CID 171085911

IUPAC[(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1cc(F)cc([C@@H](C)NC(=O)c2cc(N3CC(NC)C3)ccc2C)c1
InChIInChI=1S/C24H30FN5O/c1-15-5-6-22(30-13-21(14-30)28-4)10-23(15)24(31)29-16(2)17-7-18(9-20(25)8-17)19(11-26)12-27-3/h5-12,16,21,26-28H,13-14H2,1-4H3,(H,29,31)/p+1/b19-12+,26-11+/t16-/m1/s1
InChIKeyHIMJEAOQKGMVSH-XBYNQONGSA-O
MW424.54 g/mol
LogP2.22
Rot. Bonds8

About [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium

[(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 171085911) has the molecular formula C24H31FN5O+ and a molecular weight of 424.54 g/mol. Its IUPAC name is [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID171085911
Molecular FormulaC24H31FN5O+
Molecular Weight424.54 g/mol
Exact Mass424.25
IUPAC Name[(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1cc(F)cc([C@@H](C)NC(=O)c2cc(N3CC(NC)C3)ccc2C)c1
InChIInChI=1S/C24H30FN5O/c1-15-5-6-22(30-13-21(14-30)28-4)10-23(15)24(31)29-16(2)17-7-18(9-20(25)8-17)19(11-26)12-27-3/h5-12,16,21,26-28H,13-14H2,1-4H3,(H,29,31)/p+1/b19-12+,26-11+/t16-/m1/s1
InChIKeyHIMJEAOQKGMVSH-XBYNQONGSA-O
XLogP2.22
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium (CID 171085911) is [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(=C\[NH2+]C)c1cc(F)cc([C@@H](C)NC(=O)c2cc(N3CC(NC)C3)ccc2C)c1.
What is the InChIKey of [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is HIMJEAOQKGMVSH-XBYNQONGSA-O. The full InChI is InChI=1S/C24H30FN5O/c1-15-5-6-22(30-13-21(14-30)28-4)10-23(15)24(31)29-16(2)17-7-18(9-20(25)8-17)19(11-26)12-27-3/h5-12,16,21,26-28H,13-14H2,1-4H3,(H,29,31)/p+1/b19-12+,26-11+/t16-/m1/s1.
What are the key properties of [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium?
[(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 424.54 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[3-fluoro-5-[(1R)-1-[[2-methyl-5-[3-(methylamino)azetidin-1-yl]benzoyl]amino]ethyl]phenyl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 171085911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).