N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide

C34H27F2N3O6S2 — CID 78580767

IUPACN-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C34H27F2N3O6S2/c1-44-23-12-15(2-11-22(23)45-14-24(40)37-18-7-3-16(35)4-8-18)25-26-20-13-21(29(26)46-31-30(25)47-34(43)38-31)28-27(20)32(41)39(33(28)42)19-9-5-17(36)6-10-19/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)
InChIKeyOQATVGOCNRNUCO-UHFFFAOYSA-N
MW675.74 g/mol
LogP5.42
Rot. Bonds7

About N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide

N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide (PubChem CID 78580767) has the molecular formula C34H27F2N3O6S2 and a molecular weight of 675.74 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide
PubChem CID78580767
Molecular FormulaC34H27F2N3O6S2
Molecular Weight675.74 g/mol
Exact Mass675.13
IUPAC NameN-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C34H27F2N3O6S2/c1-44-23-12-15(2-11-22(23)45-14-24(40)37-18-7-3-16(35)4-8-18)25-26-20-13-21(29(26)46-31-30(25)47-34(43)38-31)28-27(20)32(41)39(33(28)42)19-9-5-17(36)6-10-19/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)
InChIKeyOQATVGOCNRNUCO-UHFFFAOYSA-N
XLogP5.42
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide with MolForge

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Related Compounds

2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(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-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 19252713
2-[4-[(1R,9S,11S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43850555
2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19253612
2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 43851302
N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43851309
N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78582092
2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579579
2-[2-ethoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 78581048
4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-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]butanoic acid
CID 19255609
N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19252963
N-(3,4-dichlorophenyl)-2-[2-methoxy-4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78581621
2-[4-[(1R,9S,11S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 43850556

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide (CID 78580767) is N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide?
The InChIKey is OQATVGOCNRNUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N3O6S2/c1-44-23-12-15(2-11-22(23)45-14-24(40)37-18-7-3-16(35)4-8-18)25-26-20-13-21(29(26)46-31-30(25)47-34(43)38-31)28-27(20)32(41)39(33(28)42)19-9-5-17(36)6-10-19/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43).
What are the key properties of N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide?
N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide has a molecular weight of 675.74 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 78580767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).