(8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide

C15H27N3O2 — CID 110201305

IUPAC(8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
SMILESCCNC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H27N3O2/c1-2-16-15(20)18-11-7-3-6-10-17-14(19)12-8-4-5-9-13(12)18/h12-13H,2-11H2,1H3,(H,16,20)(H,17,19)/t12-,13+/m1/s1
InChIKeyJKALIMFDWMNPDZ-OLZOCXBDSA-N
MW281.40 g/mol
LogP1.88
Rot. Bonds1

About (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide

(8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide (PubChem CID 110201305) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide.

Molecular Properties

Compound Name(8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
PubChem CID110201305
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name(8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
SMILESCCNC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H27N3O2/c1-2-16-15(20)18-11-7-3-6-10-17-14(19)12-8-4-5-9-13(12)18/h12-13H,2-11H2,1H3,(H,16,20)(H,17,19)/t12-,13+/m1/s1
InChIKeyJKALIMFDWMNPDZ-OLZOCXBDSA-N
XLogP1.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide with MolForge

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Related Compounds

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Rel-(9AR,13AS)-1-isobutyryltetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
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9-Oxo-N-propyl-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
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Rel-(8AR,12AS)-1-(3-methylbutanoyl)dodecahydro-1,7-benzodiazecin-8(1H)-one
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(8aS,12aR)-N-cyclohexyl-8-oxo-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecine-1-carboxamide
CID 110201027
(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
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N-Cyclohexyl-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
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N-Ethyl-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
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9-Oxo-N-(propan-2-YL)-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
CID 110201247
N-(3-Methoxypropyl)-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
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N-(2-Methylpropyl)-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
The IUPAC name of (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide (CID 110201305) is (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide.
What is the SMILES notation for (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
The canonical SMILES for (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide is CCNC(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
The InChIKey is JKALIMFDWMNPDZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-2-16-15(20)18-11-7-3-6-10-17-14(19)12-8-4-5-9-13(12)18/h12-13H,2-11H2,1H3,(H,16,20)(H,17,19)/t12-,13+/m1/s1.
What are the key properties of (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide?
(8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide has a molecular weight of 281.40 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-N-ethyl-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide is sourced from PubChem (CID 110201305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).