(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide

C19H26FN3O2 — CID 110201610

IUPAC(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
SMILESO=C1NCCCCCN(C(=O)NCc2ccc(F)cc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H26FN3O2/c20-15-9-7-14(8-10-15)13-22-19(25)23-12-3-1-2-11-21-18(24)16-5-4-6-17(16)23/h7-10,16-17H,1-6,11-13H2,(H,21,24)(H,22,25)/t16-,17+/m1/s1
InChIKeyKAPIQJQGVMUPAK-SJORKVTESA-N
MW347.43 g/mol
LogP2.81
Rot. Bonds2

About (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide

(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide (PubChem CID 110201610) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide.

Molecular Properties

Compound Name(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
PubChem CID110201610
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide
SMILESO=C1NCCCCCN(C(=O)NCc2ccc(F)cc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H26FN3O2/c20-15-9-7-14(8-10-15)13-22-19(25)23-12-3-1-2-11-21-18(24)16-5-4-6-17(16)23/h7-10,16-17H,1-6,11-13H2,(H,21,24)(H,22,25)/t16-,17+/m1/s1
InChIKeyKAPIQJQGVMUPAK-SJORKVTESA-N
XLogP2.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611612
(1S,11R)-N-benzyl-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199324
(8aR,12aS)-N-[(4-methylphenyl)methyl]-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201310
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199330
(8aR,12aS)-8-oxo-N-(2-phenylethyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201311
(8aR,11aS)-1-[2-(3-fluorophenyl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201533
2-benzoyl-N-benzyl-10-oxo-2,6,9-triazabicyclo[9.3.0]tetradecane-6-carboxamide
CID 156612261
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
(1S,11R)-2-(cyclopentanecarbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201211
1-(2-phenylmethoxyacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611876
(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201526
(8aR,12aS)-1-(2-cyclohexylacetyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201298

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide?
The IUPAC name of (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide (CID 110201610) is (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide.
What is the SMILES notation for (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide?
The canonical SMILES for (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide is O=C1NCCCCCN(C(=O)NCc2ccc(F)cc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide?
The InChIKey is KAPIQJQGVMUPAK-SJORKVTESA-N. The full InChI is InChI=1S/C19H26FN3O2/c20-15-9-7-14(8-10-15)13-22-19(25)23-12-3-1-2-11-21-18(24)16-5-4-6-17(16)23/h7-10,16-17H,1-6,11-13H2,(H,21,24)(H,22,25)/t16-,17+/m1/s1.
What are the key properties of (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide?
(8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide has a molecular weight of 347.43 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-N-[(4-fluorophenyl)methyl]-8-oxo-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecine-1-carboxamide is sourced from PubChem (CID 110201610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).