(1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C16H13F2NO3 — CID 90809133

IUPAC(1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(F)c(F)c2)c1O
InChIInChI=1S/C16H13F2NO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,21-22H,1,3,5H2/t7-,9+/m0/s1
InChIKeyITICGAGRJPEGRG-IONNQARKSA-N
MW305.28 g/mol
LogP3.10
Rot. Bonds1

About (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 90809133) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID90809133
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name(1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(F)c(F)c2)c1O
InChIInChI=1S/C16H13F2NO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,21-22H,1,3,5H2/t7-,9+/m0/s1
InChIKeyITICGAGRJPEGRG-IONNQARKSA-N
XLogP3.10
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 90809133) is (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is O=C1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2ccc(F)c(F)c2)c1O.
What is the InChIKey of (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is ITICGAGRJPEGRG-IONNQARKSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,21-22H,1,3,5H2/t7-,9+/m0/s1.
What are the key properties of (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 305.28 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-(3,4-difluorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 90809133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).