(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

C43H49F2N9O5 — CID 157448794

IUPAC(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1.N[C@@H](CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C24H28FN5O3.C19H21FN4O2/c1-30-14-16(15-30)24(32)28-20(9-3-2-4-10-22(31)19-11-12-33-29-19)23-26-13-21(27-23)17-7-5-6-8-18(17)25;20-14-7-5-4-6-13(14)17-12-22-19(23-17)15(21)8-2-1-3-9-18(25)16-10-11-26-24-16/h5-8,11-13,16,20H,2-4,9-10,14-15H2,1H3,(H,26,27)(H,28,32);4-7,10-12,15H,1-3,8-9,21H2,(H,22,23)/t20-;15-/m00/s1
InChIKeyBSNWDIDUEVKRKO-FRTMYQPKSA-N
MW809.92 g/mol
LogP7.79
Rot. Bonds20

About (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 157448794) has the molecular formula C43H49F2N9O5 and a molecular weight of 809.92 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
PubChem CID157448794
Molecular FormulaC43H49F2N9O5
Molecular Weight809.92 g/mol
Exact Mass809.38
IUPAC Name(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1.N[C@@H](CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C24H28FN5O3.C19H21FN4O2/c1-30-14-16(15-30)24(32)28-20(9-3-2-4-10-22(31)19-11-12-33-29-19)23-26-13-21(27-23)17-7-5-6-8-18(17)25;20-14-7-5-4-6-13(14)17-12-22-19(23-17)15(21)8-2-1-3-9-18(25)16-10-11-26-24-16/h5-8,11-13,16,20H,2-4,9-10,14-15H2,1H3,(H,26,27)(H,28,32);4-7,10-12,15H,1-3,8-9,21H2,(H,22,23)/t20-;15-/m00/s1
InChIKeyBSNWDIDUEVKRKO-FRTMYQPKSA-N
XLogP7.79
TPSA201.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 157448794) is (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1.N[C@@H](CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1.
What is the InChIKey of (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is BSNWDIDUEVKRKO-FRTMYQPKSA-N. The full InChI is InChI=1S/C24H28FN5O3.C19H21FN4O2/c1-30-14-16(15-30)24(32)28-20(9-3-2-4-10-22(31)19-11-12-33-29-19)23-26-13-21(27-23)17-7-5-6-8-18(17)25;20-14-7-5-4-6-13(14)17-12-22-19(23-17)15(21)8-2-1-3-9-18(25)16-10-11-26-24-16/h5-8,11-13,16,20H,2-4,9-10,14-15H2,1H3,(H,26,27)(H,28,32);4-7,10-12,15H,1-3,8-9,21H2,(H,22,23)/t20-;15-/m00/s1.
What are the key properties of (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 809.92 g/mol, XLogP of 7.79, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 157448794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).