(1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H23FN4O4S — CID 1427916

IUPAC(1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H23FN4O4S/c25-17-6-4-14(5-7-17)9-18-22(32)26-24(27-23(18)33)34-13-21(31)28-10-15-8-16(12-28)19-2-1-3-20(30)29(19)11-15/h1-7,15-16H,8-13H2,(H2,26,27,32,33)/t15-,16-/m0/s1
InChIKeyJXYVYWRDFJPUGJ-HOTGVXAUSA-N
MW482.54 g/mol
LogP2.11
Rot. Bonds5

About (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 1427916) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID1427916
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Name(1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H23FN4O4S/c25-17-6-4-14(5-7-17)9-18-22(32)26-24(27-23(18)33)34-13-21(31)28-10-15-8-16(12-28)19-2-1-3-20(30)29(19)11-15/h1-7,15-16H,8-13H2,(H2,26,27,32,33)/t15-,16-/m0/s1
InChIKeyJXYVYWRDFJPUGJ-HOTGVXAUSA-N
XLogP2.11
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 1427916) is (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JXYVYWRDFJPUGJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c25-17-6-4-14(5-7-17)9-18-22(32)26-24(27-23(18)33)34-13-21(31)28-10-15-8-16(12-28)19-2-1-3-20(30)29(19)11-15/h1-7,15-16H,8-13H2,(H2,26,27,32,33)/t15-,16-/m0/s1.
What are the key properties of (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 482.54 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 1427916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).