(2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide

C26H28N2O6 — CID 96544180

IUPAC(2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide
SMILESCOc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)[C@H]3CCCO3)c1)=C2
InChIInChI=1S/C26H28N2O6/c1-15-6-7-17(11-19(15)27-26(30)21-5-4-10-32-21)23(29)20-13-18-16(8-9-28(20)2)12-22-25(24(18)31-3)34-14-33-22/h6-7,11-13,21H,4-5,8-10,14H2,1-3H3,(H,27,30)/t21-/m1/s1
InChIKeyIQWLMERDUXRLPW-OAQYLSRUSA-N
MW464.52 g/mol
LogP3.56
Rot. Bonds5

About (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide

(2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide (PubChem CID 96544180) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide
PubChem CID96544180
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide
SMILESCOc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)[C@H]3CCCO3)c1)=C2
InChIInChI=1S/C26H28N2O6/c1-15-6-7-17(11-19(15)27-26(30)21-5-4-10-32-21)23(29)20-13-18-16(8-9-28(20)2)12-22-25(24(18)31-3)34-14-33-22/h6-7,11-13,21H,4-5,8-10,14H2,1-3H3,(H,27,30)/t21-/m1/s1
InChIKeyIQWLMERDUXRLPW-OAQYLSRUSA-N
XLogP3.56
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide (CID 96544180) is (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide is COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)[C@H]3CCCO3)c1)=C2.
What is the InChIKey of (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide?
The InChIKey is IQWLMERDUXRLPW-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-15-6-7-17(11-19(15)27-26(30)21-5-4-10-32-21)23(29)20-13-18-16(8-9-28(20)2)12-22-25(24(18)31-3)34-14-33-22/h6-7,11-13,21H,4-5,8-10,14H2,1-3H3,(H,27,30)/t21-/m1/s1.
What are the key properties of (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide?
(2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)-2-methylphenyl]oxolane-2-carboxamide is sourced from PubChem (CID 96544180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).