[(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate

C27H35N3O4 — CID 70334606

IUPAC[(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=C(C)N(CCN(C)CCN)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H35N3O4/c1-19-24(21-8-6-5-7-9-21)18-25(22-10-12-23(33-4)13-11-22)26(34-20(2)31)27(32)30(19)17-16-29(3)15-14-28/h5-13,25-26H,14-18,28H2,1-4H3/t25-,26+/m0/s1
InChIKeyKMAMNCMKUFLMRW-IZZNHLLZSA-N
MW465.59 g/mol
LogP3.26
Rot. Bonds9

About [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate

[(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate (PubChem CID 70334606) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate
PubChem CID70334606
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name[(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=C(C)N(CCN(C)CCN)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H35N3O4/c1-19-24(21-8-6-5-7-9-21)18-25(22-10-12-23(33-4)13-11-22)26(34-20(2)31)27(32)30(19)17-16-29(3)15-14-28/h5-13,25-26H,14-18,28H2,1-4H3/t25-,26+/m0/s1
InChIKeyKMAMNCMKUFLMRW-IZZNHLLZSA-N
XLogP3.26
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate (CID 70334606) is [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate is COc1ccc([C@@H]2CC(c3ccccc3)=C(C)N(CCN(C)CCN)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate?
The InChIKey is KMAMNCMKUFLMRW-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19-24(21-8-6-5-7-9-21)18-25(22-10-12-23(33-4)13-11-22)26(34-20(2)31)27(32)30(19)17-16-29(3)15-14-28/h5-13,25-26H,14-18,28H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate?
[(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate has a molecular weight of 465.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-[2-aminoethyl(methyl)amino]ethyl]-4-(4-methoxyphenyl)-7-methyl-2-oxo-6-phenyl-4,5-dihydro-3H-azepin-3-yl] acetate is sourced from PubChem (CID 70334606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).