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

C23H24F2N2O2 — CID 42345880

IUPAC(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@@H](c4cc(F)cc(F)c4)N4CCC[C@@]34C2=O)cc1
InChIInChI=1S/C23H24F2N2O2/c1-29-20-5-3-15(4-6-20)13-26-14-17-11-21(16-9-18(24)12-19(25)10-16)27-8-2-7-23(17,27)22(26)28/h3-6,9-10,12,17,21H,2,7-8,11,13-14H2,1H3/t17-,21-,23-/m0/s1
InChIKeyXMJBEZNCATVLJN-HYVJGQCMSA-N
MW398.45 g/mol
LogP3.91
Rot. Bonds4

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

(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42345880) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is (1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42345880
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc(CN2C[C@@H]3C[C@@H](c4cc(F)cc(F)c4)N4CCC[C@@]34C2=O)cc1
InChIInChI=1S/C23H24F2N2O2/c1-29-20-5-3-15(4-6-20)13-26-14-17-11-21(16-9-18(24)12-19(25)10-16)27-8-2-7-23(17,27)22(26)28/h3-6,9-10,12,17,21H,2,7-8,11,13-14H2,1H3/t17-,21-,23-/m0/s1
InChIKeyXMJBEZNCATVLJN-HYVJGQCMSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42345880) is (1S,5S,7S)-7-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccc(CN2C[C@@H]3C[C@@H](c4cc(F)cc(F)c4)N4CCC[C@@]34C2=O)cc1.
What is the InChIKey of (1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is XMJBEZNCATVLJN-HYVJGQCMSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-29-20-5-3-15(4-6-20)13-26-14-17-11-21(16-9-18(24)12-19(25)10-16)27-8-2-7-23(17,27)22(26)28/h3-6,9-10,12,17,21H,2,7-8,11,13-14H2,1H3/t17-,21-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 398.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(3,5-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42345880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).