(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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 19251045) has the molecular formula C33H27FN2O4S2 and a molecular weight of 598.72 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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	19251045
Molecular Formula	C33H27FN2O4S2
Molecular Weight	598.72 g/mol
Exact Mass	598.14
IUPAC Name	(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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	Cc1cccc(COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@@H]([C@@H]6C(=O)N(c7ccc(F)cc7)C(=O)[C@@H]56)[C@@H]34)cc2)c1
InChI	InChI=1S/C33H27FN2O4S2/c1-16-3-2-4-17(13-16)15-40-21-11-5-18(6-12-21)24-25-22-14-23(28(25)41-30-29(24)42-33(39)35-30)27-26(22)31(37)36(32(27)38)20-9-7-19(34)8-10-20/h2-13,22-28H,14-15H2,1H3,(H,35,39)/t22-,23-,24+,25+,26+,27+,28-/m1/s1
InChIKey	MQPWUAHIZAYUFD-FJTPXLNLSA-N
XLogP	6.14
TPSA	79.47 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
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 (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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 19251045) is (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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 Cc1cccc(COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@@H]([C@@H]6C(=O)N(c7ccc(F)cc7)C(=O)[C@@H]56)[C@@H]34)cc2)c1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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 MQPWUAHIZAYUFD-FJTPXLNLSA-N. The full InChI is InChI=1S/C33H27FN2O4S2/c1-16-3-2-4-17(13-16)15-40-21-11-5-18(6-12-21)24-25-22-14-23(28(25)41-30-29(24)42-33(39)35-30)27-26(22)31(37)36(32(27)38)20-9-7-19(34)8-10-20/h2-13,22-28H,14-15H2,1H3,(H,35,39)/t22-,23-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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 598.72 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[4-[(3-methylphenyl)methoxy]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 19251045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).