(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H27FN2O3 — CID 29217150

IUPAC(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(OC)cc4F)N4CCC[C@@]34C2=O)cc1
InChIInChI=1S/C24H27FN2O3/c1-29-18-6-4-16(5-7-18)14-26-15-17-12-22(20-9-8-19(30-2)13-21(20)25)27-11-3-10-24(17,27)23(26)28/h4-9,13,17,22H,3,10-12,14-15H2,1-2H3/t17-,22-,24-/m0/s1
InChIKeySFPUNIYHBKSXDS-OWSXEPHWSA-N
MW410.49 g/mol
LogP3.78
Rot. Bonds5

About (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 29217150) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID29217150
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(OC)cc4F)N4CCC[C@@]34C2=O)cc1
InChIInChI=1S/C24H27FN2O3/c1-29-18-6-4-16(5-7-18)14-26-15-17-12-22(20-9-8-19(30-2)13-21(20)25)27-11-3-10-24(17,27)23(26)28/h4-9,13,17,22H,3,10-12,14-15H2,1-2H3/t17-,22-,24-/m0/s1
InChIKeySFPUNIYHBKSXDS-OWSXEPHWSA-N
XLogP3.78
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 29217150) is (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(OC)cc4F)N4CCC[C@@]34C2=O)cc1.
What is the InChIKey of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is SFPUNIYHBKSXDS-OWSXEPHWSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-29-18-6-4-16(5-7-18)14-26-15-17-12-22(20-9-8-19(30-2)13-21(20)25)27-11-3-10-24(17,27)23(26)28/h4-9,13,17,22H,3,10-12,14-15H2,1-2H3/t17-,22-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 410.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(2-fluoro-4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 29217150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).