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

C21H30N2O4 — CID 171320447

IUPAC1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCOc1cc(OC)cc(C(=O)N2CCCCCNC(=O)C3CCCCC32)c1
InChIInChI=1S/C21H30N2O4/c1-26-16-12-15(13-17(14-16)27-2)21(25)23-11-7-3-6-10-22-20(24)18-8-4-5-9-19(18)23/h12-14,18-19H,3-11H2,1-2H3,(H,22,24)
InChIKeyRWLNQBVCWHZFMT-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.00
Rot. Bonds3

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

1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 171320447) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID171320447
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCOc1cc(OC)cc(C(=O)N2CCCCCNC(=O)C3CCCCC32)c1
InChIInChI=1S/C21H30N2O4/c1-26-16-12-15(13-17(14-16)27-2)21(25)23-11-7-3-6-10-22-20(24)18-8-4-5-9-19(18)23/h12-14,18-19H,3-11H2,1-2H3,(H,22,24)
InChIKeyRWLNQBVCWHZFMT-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethoxybenzoyl)-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 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The IUPAC name of 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 171320447) is 1-(3,5-dimethoxybenzoyl)-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 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The canonical SMILES for 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is COc1cc(OC)cc(C(=O)N2CCCCCNC(=O)C3CCCCC32)c1.
What is the InChIKey of 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is RWLNQBVCWHZFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-26-16-12-15(13-17(14-16)27-2)21(25)23-11-7-3-6-10-22-20(24)18-8-4-5-9-19(18)23/h12-14,18-19H,3-11H2,1-2H3,(H,22,24).
What are the key properties of 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 374.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxybenzoyl)-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 171320447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).