(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C18H24F2N2O — CID 110201581

IUPAC(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2ccc(F)cc2F)[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H24F2N2O/c19-14-8-7-13(16(20)11-14)12-22-10-3-1-2-9-21-18(23)15-5-4-6-17(15)22/h7-8,11,15,17H,1-6,9-10,12H2,(H,21,23)/t15-,17+/m1/s1
InChIKeyRJQGAACWNDGZJI-WBVHZDCISA-N
MW322.40 g/mol
LogP3.24
Rot. Bonds2

About (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201581) has the molecular formula C18H24F2N2O and a molecular weight of 322.40 g/mol. Its IUPAC name is (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201581
Molecular FormulaC18H24F2N2O
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2ccc(F)cc2F)[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H24F2N2O/c19-14-8-7-13(16(20)11-14)12-22-10-3-1-2-9-21-18(23)15-5-4-6-17(15)22/h7-8,11,15,17H,1-6,9-10,12H2,(H,21,23)/t15-,17+/m1/s1
InChIKeyRJQGAACWNDGZJI-WBVHZDCISA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611878
(8aR,11aS)-1-[(2,3-dimethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201577
(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199306
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
2-[(5-methylfuran-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156610730
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611903
2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611579
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
(1S,11R)-2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199304
(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199308
2-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339286
(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199321

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201581) is (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN(Cc2ccc(F)cc2F)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is RJQGAACWNDGZJI-WBVHZDCISA-N. The full InChI is InChI=1S/C18H24F2N2O/c19-14-8-7-13(16(20)11-14)12-22-10-3-1-2-9-21-18(23)15-5-4-6-17(15)22/h7-8,11,15,17H,1-6,9-10,12H2,(H,21,23)/t15-,17+/m1/s1.
What are the key properties of (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 322.40 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).