(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

C19H25FN2O2 — CID 110201533

IUPAC(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
SMILESO=C1NCCCCCN(C(=O)Cc2cccc(F)c2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H25FN2O2/c20-15-7-4-6-14(12-15)13-18(23)22-11-3-1-2-10-21-19(24)16-8-5-9-17(16)22/h4,6-7,12,16-17H,1-3,5,8-11,13H2,(H,21,24)/t16-,17+/m1/s1
InChIKeyRYHWTUHDRFAFTB-SJORKVTESA-N
MW332.42 g/mol
LogP2.67
Rot. Bonds2

About (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

(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 (PubChem CID 110201533) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110201533
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name(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
SMILESO=C1NCCCCCN(C(=O)Cc2cccc(F)c2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H25FN2O2/c20-15-7-4-6-14(12-15)13-18(23)22-11-3-1-2-10-21-19(24)16-8-5-9-17(16)22/h4,6-7,12,16-17H,1-3,5,8-11,13H2,(H,21,24)/t16-,17+/m1/s1
InChIKeyRYHWTUHDRFAFTB-SJORKVTESA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NCCCCCN(C(=O)Cc2cccc(F)c2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is RYHWTUHDRFAFTB-SJORKVTESA-N. The full InChI is InChI=1S/C19H25FN2O2/c20-15-7-4-6-14(12-15)13-18(23)22-11-3-1-2-10-21-19(24)16-8-5-9-17(16)22/h4,6-7,12,16-17H,1-3,5,8-11,13H2,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.42 g/mol, XLogP of 2.67, 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-(3-fluorophenyl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).