(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol

C18H18FNO2 — CID 90868686

IUPAC(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1F
InChIInChI=1S/C18H18FNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,21-22H,4-5,7H2,1H3/t10-,11+,12+,13-
InChIKeyLZLVXHFSQRVILE-FNFFVJSTSA-N
MW299.35 g/mol
LogP3.95
Rot. Bonds1

About (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol

(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (PubChem CID 90868686) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
PubChem CID90868686
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESCc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1F
InChIInChI=1S/C18H18FNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,21-22H,4-5,7H2,1H3/t10-,11+,12+,13-
InChIKeyLZLVXHFSQRVILE-FNFFVJSTSA-N
XLogP3.95
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (CID 90868686) is (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is Cc1ccc(-n2c(O)c3c(c2O)[C@@H]2CC[C@H]3[C@H]3C[C@H]32)cc1F.
What is the InChIKey of (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The InChIKey is LZLVXHFSQRVILE-FNFFVJSTSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,21-22H,4-5,7H2,1H3/t10-,11+,12+,13-.
What are the key properties of (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol has a molecular weight of 299.35 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is sourced from PubChem (CID 90868686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).