7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene

C24H17F2N6O4S- — CID 169220773

IUPAC7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene
SMILESO=C(C=Cc1ccc(/N=c2\ncc3cc(Oc4ccc(F)cc4F)c4n(c-3n2)CCN4)cc1)NS(=O)[O-]
InChIInChI=1S/C24H18F2N6O4S/c25-16-4-7-19(18(26)12-16)36-20-11-15-13-28-24(30-22(15)32-10-9-27-23(20)32)29-17-5-1-14(2-6-17)3-8-21(33)31-37(34)35/h1-8,11-13,27H,9-10H2,(H,31,33)(H,34,35)/p-1/b8-3?,29-24+
InChIKeyPCAMOTALDONFCL-ACOOORHMSA-M
MW523.50 g/mol
LogP3.03
Rot. Bonds6

About 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene

7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene (PubChem CID 169220773) has the molecular formula C24H17F2N6O4S- and a molecular weight of 523.50 g/mol. Its IUPAC name is 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene.

Molecular Properties

Compound Name7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene
PubChem CID169220773
Molecular FormulaC24H17F2N6O4S-
Molecular Weight523.50 g/mol
Exact Mass523.10
IUPAC Name7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene
SMILESO=C(C=Cc1ccc(/N=c2\ncc3cc(Oc4ccc(F)cc4F)c4n(c-3n2)CCN4)cc1)NS(=O)[O-]
InChIInChI=1S/C24H18F2N6O4S/c25-16-4-7-19(18(26)12-16)36-20-11-15-13-28-24(30-22(15)32-10-9-27-23(20)32)29-17-5-1-14(2-6-17)3-8-21(33)31-37(34)35/h1-8,11-13,27H,9-10H2,(H,31,33)(H,34,35)/p-1/b8-3?,29-24+
InChIKeyPCAMOTALDONFCL-ACOOORHMSA-M
XLogP3.03
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene with MolForge

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Related Compounds

1-[3-[[7-(2,4-difluorophenoxy)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-ylidene]amino]piperidin-1-yl]prop-2-en-1-one
CID 169074637
N-(2-fluoro-4-piperazin-1-ylphenyl)-7-pyridin-4-yl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074983
7-(4-chlorophenyl)-N-(2-fluoro-4-piperazin-1-ylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 169074989
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enamide
CID 34075971
7-bromo-N-(1,3,4-thiadiazol-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-12-imine
CID 172827473
methyl 3-[3-fluoro-4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 70075367
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90577771
(E)-N-(6-bromo-3-pyridinyl)-3-(4-fluorophenyl)prop-2-enamide
CID 103789430
3-(4-fluorophenyl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685075
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
CID 160577285
CID 160577285

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene?
The IUPAC name of 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene (CID 169220773) is 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene.
What is the SMILES notation for 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene?
The canonical SMILES for 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene is O=C(C=Cc1ccc(/N=c2\ncc3cc(Oc4ccc(F)cc4F)c4n(c-3n2)CCN4)cc1)NS(=O)[O-].
What is the InChIKey of 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene?
The InChIKey is PCAMOTALDONFCL-ACOOORHMSA-M. The full InChI is InChI=1S/C24H18F2N6O4S/c25-16-4-7-19(18(26)12-16)36-20-11-15-13-28-24(30-22(15)32-10-9-27-23(20)32)29-17-5-1-14(2-6-17)3-8-21(33)31-37(34)35/h1-8,11-13,27H,9-10H2,(H,31,33)(H,34,35)/p-1/b8-3?,29-24+.
What are the key properties of 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene?
7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene has a molecular weight of 523.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenoxy)-12-[4-[3-oxo-3-(sulfinatoamino)prop-1-enyl]phenyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraene is sourced from PubChem (CID 169220773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).