(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C29H31FN2O2 — CID 54667485

IUPAC(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESCc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1
InChIInChI=1S/C29H31FN2O2/c1-20-4-6-21(7-5-20)22-8-10-23(11-9-22)28-26-18-31(16-2-3-17-32(26)27(28)19-33)29(34)24-12-14-25(30)15-13-24/h4-15,26-28,33H,2-3,16-19H2,1H3/t26-,27-,28-/m1/s1
InChIKeyIXGVEWKPGNMDMZ-JCYYIGJDSA-N
MW458.58 g/mol
LogP4.87
Rot. Bonds4

About (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54667485) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID54667485
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESCc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1
InChIInChI=1S/C29H31FN2O2/c1-20-4-6-21(7-5-20)22-8-10-23(11-9-22)28-26-18-31(16-2-3-17-32(26)27(28)19-33)29(34)24-12-14-25(30)15-13-24/h4-15,26-28,33H,2-3,16-19H2,1H3/t26-,27-,28-/m1/s1
InChIKeyIXGVEWKPGNMDMZ-JCYYIGJDSA-N
XLogP4.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668536
(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668684
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206
(4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667214
(4-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667219
(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666881
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
(8S,9S,10R)-N-(4-fluorophenyl)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669328
1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668049
1-[(8S,9S,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
CID 54669218

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54667485) is (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The InChIKey is IXGVEWKPGNMDMZ-JCYYIGJDSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-20-4-6-21(7-5-20)22-8-10-23(11-9-22)28-26-18-31(16-2-3-17-32(26)27(28)19-33)29(34)24-12-14-25(30)15-13-24/h4-15,26-28,33H,2-3,16-19H2,1H3/t26-,27-,28-/m1/s1.
What are the key properties of (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 458.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54667485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).