(10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione

C47H38FN3O4 — CID 166956433

IUPAC(10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione
SMILESC/C1=C(\C=C/CN2C3=C(CCC=C3)Oc3ccccc32)N(F)c2ccc(N3c4ccccc4Oc4ccccc43)cc2C(=O)c2cc(cc(C(C)C)c2)C1=O
InChIInChI=1S/C47H38FN3O4/c1-29(2)31-25-32-27-33(26-31)47(53)35-28-34(50-40-15-6-10-20-44(40)55-45-21-11-7-16-41(45)50)22-23-37(35)51(48)36(30(3)46(32)52)17-12-24-49-38-13-4-8-18-42(38)54-43-19-9-5-14-39(43)49/h4-8,10-18,20-23,25-29H,9,19,24H2,1-3H3/b17-12-,36-30-
InChIKeyFURSOMGWSAGSRC-MNFJGBJQSA-N
MW727.84 g/mol
LogP11.79
Rot. Bonds5

About (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione

(10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione (PubChem CID 166956433) has the molecular formula C47H38FN3O4 and a molecular weight of 727.84 g/mol. Its IUPAC name is (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione.

Molecular Properties

Compound Name(10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione
PubChem CID166956433
Molecular FormulaC47H38FN3O4
Molecular Weight727.84 g/mol
Exact Mass727.28
IUPAC Name(10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione
SMILESC/C1=C(\C=C/CN2C3=C(CCC=C3)Oc3ccccc32)N(F)c2ccc(N3c4ccccc4Oc4ccccc43)cc2C(=O)c2cc(cc(C(C)C)c2)C1=O
InChIInChI=1S/C47H38FN3O4/c1-29(2)31-25-32-27-33(26-31)47(53)35-28-34(50-40-15-6-10-20-44(40)55-45-21-11-7-16-41(45)50)22-23-37(35)51(48)36(30(3)46(32)52)17-12-24-49-38-13-4-8-18-42(38)54-43-19-9-5-14-39(43)49/h4-8,10-18,20-23,25-29H,9,19,24H2,1-3H3/b17-12-,36-30-
InChIKeyFURSOMGWSAGSRC-MNFJGBJQSA-N
XLogP11.79
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.84
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione with MolForge

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Related Compounds

10-(3-methylphenyl)-3,4-dihydrophenoxazine
CID 145413862
2,6-di(phenoxazin-10-yl)anthracene-9,10-dione
CID 144761593
10-[4-[(E)-2-[7'-(3,4-dihydrophenoxazin-10-yl)-1'-methylspiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]phenyl]phenoxazine
CID 89070802
10-[6-(3,4-dihydrophenoxazin-10-yl)-9,10-di(perylen-3-yl)anthracen-2-yl]phenoxazine
CID 89110985
10-[3,4-bis(4-methylphenyl)phenyl]phenoxazine
CID 58251267
10-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]-3,4-dihydrophenoxazine
CID 170424854
10-[7-[(E)-2-[5-(1,2-dihydrophenoxazin-10-yl)-2-pyridinyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenoxazine
CID 89070799
10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine
CID 89111120
10-[7-[(E)-2-[7-(1,2-dihydrophenoxazin-10-yl)-5,6-dimethyl-9,9-diphenyl-5,6-dihydrofluoren-2-yl]ethenyl]-9,9-diphenylfluoren-2-yl]-3,4-dihydrophenoxazine
CID 89071935
2,2',8,8'-tetra(phenoxazin-10-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771876
10-[3,4-bis(4-ethylphenyl)phenyl]phenoxazine
CID 58251164
10-[4-bromo-3-(2-bromo-5-phenoxazin-10-ylphenyl)phenyl]phenoxazine
CID 177414701

Frequently Asked Questions

What is the IUPAC name of (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione?
The IUPAC name of (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione (CID 166956433) is (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione.
What is the SMILES notation for (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione?
The canonical SMILES for (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione is C/C1=C(\C=C/CN2C3=C(CCC=C3)Oc3ccccc32)N(F)c2ccc(N3c4ccccc4Oc4ccccc43)cc2C(=O)c2cc(cc(C(C)C)c2)C1=O.
What is the InChIKey of (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione?
The InChIKey is FURSOMGWSAGSRC-MNFJGBJQSA-N. The full InChI is InChI=1S/C47H38FN3O4/c1-29(2)31-25-32-27-33(26-31)47(53)35-28-34(50-40-15-6-10-20-44(40)55-45-21-11-7-16-41(45)50)22-23-37(35)51(48)36(30(3)46(32)52)17-12-24-49-38-13-4-8-18-42(38)54-43-19-9-5-14-39(43)49/h4-8,10-18,20-23,25-29H,9,19,24H2,1-3H3/b17-12-,36-30-.
What are the key properties of (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione?
(10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione has a molecular weight of 727.84 g/mol, XLogP of 11.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-[(Z)-3-(3,4-dihydrophenoxazin-10-yl)prop-1-enyl]-9-fluoro-11-methyl-5-phenoxazin-10-yl-15-propan-2-yl-9-azatricyclo[11.3.1.03,8]heptadeca-1(17),3(8),4,6,10,13,15-heptaene-2,12-dione is sourced from PubChem (CID 166956433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).