(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C38H27FN2O2S — CID 6018652

IUPAC(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2ccccc2OCc2cccc3ccccc23)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C38H27FN2O2S/c39-29-19-16-26(17-20-29)36-32-21-18-25-9-2-5-14-31(25)35(32)40-38-41(36)37(42)34(44-38)22-27-10-3-6-15-33(27)43-23-28-12-7-11-24-8-1-4-13-30(24)28/h1-17,19-20,22,36H,18,21,23H2/b34-22-
InChIKeyIRZOVVFBGOOPIP-VQNDASPWSA-N
MW594.71 g/mol
LogP7.19
Rot. Bonds5

About (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6018652) has the molecular formula C38H27FN2O2S and a molecular weight of 594.71 g/mol. Its IUPAC name is (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID6018652
Molecular FormulaC38H27FN2O2S
Molecular Weight594.71 g/mol
Exact Mass594.18
IUPAC Name(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2ccccc2OCc2cccc3ccccc23)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C38H27FN2O2S/c39-29-19-16-26(17-20-29)36-32-21-18-25-9-2-5-14-31(25)35(32)40-38-41(36)37(42)34(44-38)22-27-10-3-6-15-33(27)43-23-28-12-7-11-24-8-1-4-13-30(24)28/h1-17,19-20,22,36H,18,21,23H2/b34-22-
InChIKeyIRZOVVFBGOOPIP-VQNDASPWSA-N
XLogP7.19
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

(11R,14Z)-14-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 99686292
11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832512
(14Z)-14-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6522674
(11R,14E)-14-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 99652650
(11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539016
(14E)-14-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6006901
(14Z)-14-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6521604
(11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597354
(11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539042
methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 23832516
(11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539025
(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597684

Frequently Asked Questions

What is the IUPAC name of (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6018652) is (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C/c2ccccc2OCc2cccc3ccccc23)sc2n1C(c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is IRZOVVFBGOOPIP-VQNDASPWSA-N. The full InChI is InChI=1S/C38H27FN2O2S/c39-29-19-16-26(17-20-29)36-32-21-18-25-9-2-5-14-31(25)35(32)40-38-41(36)37(42)34(44-38)22-27-10-3-6-15-33(27)43-23-28-12-7-11-24-8-1-4-13-30(24)28/h1-17,19-20,22,36H,18,21,23H2/b34-22-.
What are the key properties of (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 594.71 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 6018652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).