2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione

C29H18FNO2S — CID 166677781

IUPAC2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-n2c3c(F)cccc3c3cccc1c32
InChIInChI=1S/C29H18FNO2S/c1-29(2)21-11-5-9-16-17-10-6-12-23(30)25(17)31(24(16)21)28-22(29)14-15(34-28)13-20-26(32)18-7-3-4-8-19(18)27(20)33/h3-14H,1-2H3
InChIKeyQKSIMMYPONCDLB-UHFFFAOYSA-N
MW463.53 g/mol
LogP7.09
Rot. Bonds1

About 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione

2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione (PubChem CID 166677781) has the molecular formula C29H18FNO2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione
PubChem CID166677781
Molecular FormulaC29H18FNO2S
Molecular Weight463.53 g/mol
Exact Mass463.10
IUPAC Name2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-n2c3c(F)cccc3c3cccc1c32
InChIInChI=1S/C29H18FNO2S/c1-29(2)21-11-5-9-16-17-10-6-12-23(30)25(17)31(24(16)21)28-22(29)14-15(34-28)13-20-26(32)18-7-3-4-8-19(18)27(20)33/h3-14H,1-2H3
InChIKeyQKSIMMYPONCDLB-UHFFFAOYSA-N
XLogP7.09
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione (CID 166677781) is 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione is CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-n2c3c(F)cccc3c3cccc1c32.
What is the InChIKey of 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione?
The InChIKey is QKSIMMYPONCDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18FNO2S/c1-29(2)21-11-5-9-16-17-10-6-12-23(30)25(17)31(24(16)21)28-22(29)14-15(34-28)13-20-26(32)18-7-3-4-8-19(18)27(20)33/h3-14H,1-2H3.
What are the key properties of 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione?
2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione has a molecular weight of 463.53 g/mol, XLogP of 7.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17-fluoro-7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-4-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 166677781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).