(1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

About (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 43851541) has the molecular formula C32H30FN3O5S2 and a molecular weight of 619.74 g/mol. Its IUPAC name is (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name	(1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID	43851541
Molecular Formula	C32H30FN3O5S2
Molecular Weight	619.74 g/mol
Exact Mass	619.16
IUPAC Name	(1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	O=C(COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(F)cc4)C(=O)C32)c1)N1CCCCC1
InChI	InChI=1S/C32H30FN3O5S2/c33-17-7-9-18(10-8-17)36-30(38)25-20-14-21(26(25)31(36)39)27-24(20)23(28-29(42-27)34-32(40)43-28)16-5-4-6-19(13-16)41-15-22(37)35-11-2-1-3-12-35/h4-10,13,20-21,23-27H,1-3,11-12,14-15H2,(H,34,40)/t20-,21-,23-,24?,25?,26?,27?/m1/s1
InChIKey	BNZSPIWEXRBPGY-YQZKFDTHSA-N
XLogP	4.64
TPSA	99.78 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43851541) is (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C(COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(F)cc4)C(=O)C32)c1)N1CCCCC1.

What is the InChIKey of (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is BNZSPIWEXRBPGY-YQZKFDTHSA-N. The full InChI is InChI=1S/C32H30FN3O5S2/c33-17-7-9-18(10-8-17)36-30(38)25-20-14-21(26(25)31(36)39)27-24(20)23(28-29(42-27)34-32(40)43-28)16-5-4-6-19(13-16)41-15-22(37)35-11-2-1-3-12-35/h4-10,13,20-21,23-27H,1-3,11-12,14-15H2,(H,34,40)/t20-,21-,23-,24?,25?,26?,27?/m1/s1.

What are the key properties of (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 619.74 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 43851541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).