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

C28H29FN2O2 — CID 54668536

IUPAC(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C28H29FN2O2/c29-24-14-12-23(13-15-24)28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-15,25-27,32H,4-5,16-19H2/t25-,26-,27+/m1/s1
InChIKeyNEWPXDOYLDDAMC-PFBJBMPXSA-N
MW444.55 g/mol
LogP4.56
Rot. Bonds4

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

(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54668536) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID54668536
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C28H29FN2O2/c29-24-14-12-23(13-15-24)28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-15,25-27,32H,4-5,16-19H2/t25-,26-,27+/m1/s1
InChIKeyNEWPXDOYLDDAMC-PFBJBMPXSA-N
XLogP4.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667485
(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668684
(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
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
(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
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54669000
(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-[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
CID 54669221
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,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54668536) is (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1.
What is the InChIKey of (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The InChIKey is NEWPXDOYLDDAMC-PFBJBMPXSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-24-14-12-23(13-15-24)28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-15,25-27,32H,4-5,16-19H2/t25-,26-,27+/m1/s1.
What are the key properties of (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 444.55 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54668536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).