3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione

C27H34N2O6 — CID 86282691

IUPAC3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)C(=O)C2
InChIInChI=1S/C27H34N2O6/c1-28(16-20-9-19-12-24(34-4)25(35-5)15-21(19)20)7-6-8-29-26(30)13-17-10-22(32-2)23(33-3)11-18(17)14-27(29)31/h10-12,15,20H,6-9,13-14,16H2,1-5H3/t20-/m1/s1
InChIKeyICNWKEHTPMGKQO-HXUWFJFHSA-N
MW482.58 g/mol
LogP2.84
Rot. Bonds10

About 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione

3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione (PubChem CID 86282691) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione
PubChem CID86282691
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)C(=O)C2
InChIInChI=1S/C27H34N2O6/c1-28(16-20-9-19-12-24(34-4)25(35-5)15-21(19)20)7-6-8-29-26(30)13-17-10-22(32-2)23(33-3)11-18(17)14-27(29)31/h10-12,15,20H,6-9,13-14,16H2,1-5H3/t20-/m1/s1
InChIKeyICNWKEHTPMGKQO-HXUWFJFHSA-N
XLogP2.84
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione?
The IUPAC name of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione (CID 86282691) is 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione.
What is the SMILES notation for 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione?
The canonical SMILES for 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione is COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)C(=O)C2.
What is the InChIKey of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione?
The InChIKey is ICNWKEHTPMGKQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-28(16-20-9-19-12-24(34-4)25(35-5)15-21(19)20)7-6-8-29-26(30)13-17-10-22(32-2)23(33-3)11-18(17)14-27(29)31/h10-12,15,20H,6-9,13-14,16H2,1-5H3/t20-/m1/s1.
What are the key properties of 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione?
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione has a molecular weight of 482.58 g/mol, XLogP of 2.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1,5-dihydro-3-benzazepine-2,4-dione is sourced from PubChem (CID 86282691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).