(8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

C17H30N2O2 — CID 110201283

IUPAC(8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCC(C)CC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O2/c1-13(2)12-16(20)19-11-7-3-6-10-18-17(21)14-8-4-5-9-15(14)19/h13-15H,3-12H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyOEQLNWHBIIUWIE-CABCVRRESA-N
MW294.44 g/mol
LogP2.72
Rot. Bonds2

About (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

(8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 110201283) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID110201283
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCC(C)CC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O2/c1-13(2)12-16(20)19-11-7-3-6-10-18-17(21)14-8-4-5-9-15(14)19/h13-15H,3-12H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyOEQLNWHBIIUWIE-CABCVRRESA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 110201283) is (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is CC(C)CC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is OEQLNWHBIIUWIE-CABCVRRESA-N. The full InChI is InChI=1S/C17H30N2O2/c1-13(2)12-16(20)19-11-7-3-6-10-18-17(21)14-8-4-5-9-15(14)19/h13-15H,3-12H2,1-2H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
(8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 294.44 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-1-(3-methylbutanoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).