[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C24H28F2N2O5 — CID 14156275

IUPAC[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(OC(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C24H28F2N2O5/c1-15(29)32-22-20(16-5-7-18(31-4)8-6-16)14-17-13-19(33-24(25)26)9-10-21(17)28(23(22)30)12-11-27(2)3/h5-10,13,20,22,24H,11-12,14H2,1-4H3/t20-,22+/m0/s1
InChIKeyRPHJZFXQHXRZND-RBBKRZOGSA-N
MW462.49 g/mol
LogP3.46
Rot. Bonds8

About [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 14156275) has the molecular formula C24H28F2N2O5 and a molecular weight of 462.49 g/mol. Its IUPAC name is [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID14156275
Molecular FormulaC24H28F2N2O5
Molecular Weight462.49 g/mol
Exact Mass462.20
IUPAC Name[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(OC(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C24H28F2N2O5/c1-15(29)32-22-20(16-5-7-18(31-4)8-6-16)14-17-13-19(33-24(25)26)9-10-21(17)28(23(22)30)12-11-27(2)3/h5-10,13,20,22,24H,11-12,14H2,1-4H3/t20-,22+/m0/s1
InChIKeyRPHJZFXQHXRZND-RBBKRZOGSA-N
XLogP3.46
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 14156275) is [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc([C@@H]2Cc3cc(OC(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is RPHJZFXQHXRZND-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H28F2N2O5/c1-15(29)32-22-20(16-5-7-18(31-4)8-6-16)14-17-13-19(33-24(25)26)9-10-21(17)28(23(22)30)12-11-27(2)3/h5-10,13,20,22,24H,11-12,14H2,1-4H3/t20-,22+/m0/s1.
What are the key properties of [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 462.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 14156275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).