3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide

About 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide

3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 18861890) has the molecular formula C28H23ClFN3O4S2 and a molecular weight of 584.09 g/mol. Its IUPAC name is 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name	3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide
PubChem CID	18861890
Molecular Formula	C28H23ClFN3O4S2
Molecular Weight	584.09 g/mol
Exact Mass	583.08
IUPAC Name	3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide
SMILES	O=C(CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31)Nc1ccc(F)cc1
InChI	InChI=1S/C28H23ClFN3O4S2/c29-13-3-1-12(2-4-13)19-20-16-11-17(23(20)38-25-24(19)39-28(37)32-25)22-21(16)26(35)33(27(22)36)10-9-18(34)31-15-7-5-14(30)6-8-15/h1-8,16-17,19-23H,9-11H2,(H,31,34)(H,32,37)
InChIKey	MMGZGDWIKXRJQD-UHFFFAOYSA-N
XLogP	4.73
TPSA	99.34 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide (CID 18861890) is 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide is O=C(CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31)Nc1ccc(F)cc1.

What is the InChIKey of 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide?

The InChIKey is MMGZGDWIKXRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O4S2/c29-13-3-1-12(2-4-13)19-20-16-11-17(23(20)38-25-24(19)39-28(37)32-25)22-21(16)26(35)33(27(22)36)10-9-18(34)31-15-7-5-14(30)6-8-15/h1-8,16-17,19-23H,9-11H2,(H,31,34)(H,32,37).

What are the key properties of 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide?

3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 584.09 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 18861890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).