11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C27H21ClFN3O2 — CID 89199000

IUPAC11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESC=C(Cl)/C(=C\c1ccccc1N)Cn1c2cc(F)c(CC)cc2c2c3cccnc3oc(=O)c21
InChIInChI=1S/C27H21ClFN3O2/c1-3-16-12-20-23(13-21(16)29)32(14-18(15(2)28)11-17-7-4-5-9-22(17)30)25-24(20)19-8-6-10-31-26(19)34-27(25)33/h4-13H,2-3,14,30H2,1H3/b18-11-
InChIKeyXMPMCNOYRCJOCT-WQRHYEAKSA-N
MW473.94 g/mol
LogP6.42
Rot. Bonds5

About 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 89199000) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID89199000
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94 g/mol
Exact Mass473.13
IUPAC Name11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESC=C(Cl)/C(=C\c1ccccc1N)Cn1c2cc(F)c(CC)cc2c2c3cccnc3oc(=O)c21
InChIInChI=1S/C27H21ClFN3O2/c1-3-16-12-20-23(13-21(16)29)32(14-18(15(2)28)11-17-7-4-5-9-22(17)30)25-24(20)19-8-6-10-31-26(19)34-27(25)33/h4-13H,2-3,14,30H2,1H3/b18-11-
InChIKeyXMPMCNOYRCJOCT-WQRHYEAKSA-N
XLogP6.42
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Related Compounds

4-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-3-fluorobenzamide
CID 25217606
15-ethyl-11-[(2-fluoro-3-hydroxyphenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25217037
11-[(3-fluoro-2-methylphenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 58132314
3-[(15-ethyl-9-oxo-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-11-yl)methyl]-4-fluorobenzonitrile
CID 25216913
11-[(2-chlorophenyl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25217035
15-bromo-11-[(2,5-difluorophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25218117
15-chloro-11-[(2-fluoro-5-nitrophenyl)methyl]-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25217858
[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,7,9,15(20),16,18-heptaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
CID 58240686
[7-fluoro-6-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]-4-oxoquinazolin-3-yl]methyl 2,2-dimethylpropanoate
CID 58371602
11-[(4-chloroquinolin-3-yl)methyl]-15-methyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 58240673
15-ethyl-11-(quinolin-3-ylmethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
CID 25216919
3-amino-4-[(1Z)-buta-1,3-dienyl]-9-[(2-chloroquinolin-3-yl)methyl]-6-ethyl-7-fluoropyrano[3,4-b]indol-1-one
CID 89199306

Frequently Asked Questions

What is the IUPAC name of 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 89199000) is 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is C=C(Cl)/C(=C\c1ccccc1N)Cn1c2cc(F)c(CC)cc2c2c3cccnc3oc(=O)c21.
What is the InChIKey of 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is XMPMCNOYRCJOCT-WQRHYEAKSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c1-3-16-12-20-23(13-21(16)29)32(14-18(15(2)28)11-17-7-4-5-9-22(17)30)25-24(20)19-8-6-10-31-26(19)34-27(25)33/h4-13H,2-3,14,30H2,1H3/b18-11-.
What are the key properties of 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 473.94 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2Z)-2-[(2-aminophenyl)methylidene]-3-chlorobut-3-enyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 89199000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).