(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C19H20ClFN4O2 — CID 146317367

IUPAC(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C19H20ClFN4O2/c20-17-16(24-18(25-17)12-6-8-13(21)9-7-12)14(22)4-2-1-3-5-15(26)19-23-10-11-27-19/h6-11,14H,1-5,22H2,(H,24,25)/t14-/m0/s1
InChIKeyBVLHWUNNDJMAOI-AWEZNQCLSA-N
MW390.85 g/mol
LogP4.69
Rot. Bonds9

About (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 146317367) has the molecular formula C19H20ClFN4O2 and a molecular weight of 390.85 g/mol. Its IUPAC name is (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
PubChem CID146317367
Molecular FormulaC19H20ClFN4O2
Molecular Weight390.85 g/mol
Exact Mass390.13
IUPAC Name(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C19H20ClFN4O2/c20-17-16(24-18(25-17)12-6-8-13(21)9-7-12)14(22)4-2-1-3-5-15(26)19-23-10-11-27-19/h6-11,14H,1-5,22H2,(H,24,25)/t14-/m0/s1
InChIKeyBVLHWUNNDJMAOI-AWEZNQCLSA-N
XLogP4.69
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 146317367) is (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl.
What is the InChIKey of (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is BVLHWUNNDJMAOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClFN4O2/c20-17-16(24-18(25-17)12-6-8-13(21)9-7-12)14(22)4-2-1-3-5-15(26)19-23-10-11-27-19/h6-11,14H,1-5,22H2,(H,24,25)/t14-/m0/s1.
What are the key properties of (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 390.85 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 146317367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).