(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C27H28FN3O2 — CID 54668908

IUPAC(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1
InChIInChI=1S/C27H28FN3O2/c28-23-7-3-5-21(15-23)27(33)30-13-1-2-14-31-24(17-30)26(25(31)18-32)20-10-8-19(9-11-20)22-6-4-12-29-16-22/h3-12,15-16,24-26,32H,1-2,13-14,17-18H2/t24-,25-,26-/m0/s1
InChIKeyUNIZDRPZBYZPGT-GSDHBNRESA-N
MW445.54 g/mol
LogP3.95
Rot. Bonds4

About (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54668908) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID54668908
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1
InChIInChI=1S/C27H28FN3O2/c28-23-7-3-5-21(15-23)27(33)30-13-1-2-14-31-24(17-30)26(25(31)18-32)20-10-8-19(9-11-20)22-6-4-12-29-16-22/h3-12,15-16,24-26,32H,1-2,13-14,17-18H2/t24-,25-,26-/m0/s1
InChIKeyUNIZDRPZBYZPGT-GSDHBNRESA-N
XLogP3.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8R,9R,10S)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667327
(8S,9R,10S)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667334
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668536
cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666808
[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54667900
2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668585
[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54666578
(3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668662
(3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667449
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
(3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666556

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54668908) is (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1.
What is the InChIKey of (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The InChIKey is UNIZDRPZBYZPGT-GSDHBNRESA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-23-7-3-5-21(15-23)27(33)30-13-1-2-14-31-24(17-30)26(25(31)18-32)20-10-8-19(9-11-20)22-6-4-12-29-16-22/h3-12,15-16,24-26,32H,1-2,13-14,17-18H2/t24-,25-,26-/m0/s1.
What are the key properties of (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 445.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54668908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).