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

C19H33N3O2 — CID 110201573

IUPAC(8aR,11aS)-1-[2-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)CN2CCCCCC2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H33N3O2/c23-18(15-21-12-5-1-2-6-13-21)22-14-7-3-4-11-20-19(24)16-9-8-10-17(16)22/h16-17H,1-15H2,(H,20,24)/t16-,17+/m1/s1
InChIKeyCYVBOQRAMRGFKC-SJORKVTESA-N
MW335.49 g/mol
LogP2.16
Rot. Bonds2

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

(8aR,11aS)-1-[2-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201573) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (8aR,11aS)-1-[2-(azepan-1-yl)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-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201573
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name(8aR,11aS)-1-[2-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)CN2CCCCCC2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H33N3O2/c23-18(15-21-12-5-1-2-6-13-21)22-14-7-3-4-11-20-19(24)16-9-8-10-17(16)22/h16-17H,1-15H2,(H,20,24)/t16-,17+/m1/s1
InChIKeyCYVBOQRAMRGFKC-SJORKVTESA-N
XLogP2.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,11aS)-1-[2-(azepan-1-yl)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-(azepan-1-yl)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-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201573) is (8aR,11aS)-1-[2-(azepan-1-yl)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-(azepan-1-yl)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-(azepan-1-yl)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)CN2CCCCCC2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1-[2-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is CYVBOQRAMRGFKC-SJORKVTESA-N. The full InChI is InChI=1S/C19H33N3O2/c23-18(15-21-12-5-1-2-6-13-21)22-14-7-3-4-11-20-19(24)16-9-8-10-17(16)22/h16-17H,1-15H2,(H,20,24)/t16-,17+/m1/s1.
What are the key properties of (8aR,11aS)-1-[2-(azepan-1-yl)acetyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-[2-(azepan-1-yl)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 335.49 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[2-(azepan-1-yl)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 110201573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).