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

C32H24ClFN2O4S2 — CID 43849699

IUPAC(1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1C2C(C(=O)N1c1ccc(F)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3cc(Cl)ccc3OCc3ccccc3)C21
InChIInChI=1S/C32H24ClFN2O4S2/c33-16-6-11-22(40-14-15-4-2-1-3-5-15)19(12-16)23-24-20-13-21(27(24)41-29-28(23)42-32(39)35-29)26-25(20)30(37)36(31(26)38)18-9-7-17(34)8-10-18/h1-12,20-21,23-27H,13-14H2,(H,35,39)/t20-,21-,23?,24?,25?,26?,27?/m1/s1
InChIKeyBDHRBHVLJPKWOQ-BOKKFIIESA-N
MW619.14 g/mol
LogP6.49
Rot. Bonds5

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

(1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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 43849699) has the molecular formula C32H24ClFN2O4S2 and a molecular weight of 619.14 g/mol. Its IUPAC name is (1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID43849699
Molecular FormulaC32H24ClFN2O4S2
Molecular Weight619.14 g/mol
Exact Mass618.09
IUPAC Name(1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESO=C1C2C(C(=O)N1c1ccc(F)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3cc(Cl)ccc3OCc3ccccc3)C21
InChIInChI=1S/C32H24ClFN2O4S2/c33-16-6-11-22(40-14-15-4-2-1-3-5-15)19(12-16)23-24-20-13-21(27(24)41-29-28(23)42-32(39)35-29)26-25(20)30(37)36(31(26)38)18-9-7-17(34)8-10-18/h1-12,20-21,23-27H,13-14H2,(H,35,39)/t20-,21-,23?,24?,25?,26?,27?/m1/s1
InChIKeyBDHRBHVLJPKWOQ-BOKKFIIESA-N
XLogP6.49
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,2R,9R,10S,11S,12S,16R)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251049
(9S)-9-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-14-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 78579371
(1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-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 19250937
(1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849709
(9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)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 78578899
(1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-14-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 43849604
(1R,11S)-9-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849252
(9S)-9-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-14-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 78579372
(1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250875
(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-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 19250938
(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250566
(1R,2R,9R,10S,11S,12S,16R)-9-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-14-[3-(trifluoromethyl)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 19250807

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849699) is (1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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=C1C2C(C(=O)N1c1ccc(F)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3cc(Cl)ccc3OCc3ccccc3)C21.
What is the InChIKey of (1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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 BDHRBHVLJPKWOQ-BOKKFIIESA-N. The full InChI is InChI=1S/C32H24ClFN2O4S2/c33-16-6-11-22(40-14-15-4-2-1-3-5-15)19(12-16)23-24-20-13-21(27(24)41-29-28(23)42-32(39)35-29)26-25(20)30(37)36(31(26)38)18-9-7-17(34)8-10-18/h1-12,20-21,23-27H,13-14H2,(H,35,39)/t20-,21-,23?,24?,25?,26?,27?/m1/s1.
What are the key properties of (1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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 619.14 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-9-(5-chloro-2-phenylmethoxyphenyl)-14-(4-fluorophenyl)-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 43849699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).