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

C30H34N2O5 — CID 15106813

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(OCc4ccccc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C30H34N2O5/c1-21(33)37-29-27(23-10-12-25(35-4)13-11-23)19-24-18-26(36-20-22-8-6-5-7-9-22)14-15-28(24)32(30(29)34)17-16-31(2)3/h5-15,18,27,29H,16-17,19-20H2,1-4H3/t27-,29+/m0/s1
InChIKeyHQSDJAVKTGISTO-LMSSTIIKSA-N
MW502.61 g/mol
LogP4.44
Rot. Bonds9

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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 15106813) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID15106813
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Cc3cc(OCc4ccccc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C30H34N2O5/c1-21(33)37-29-27(23-10-12-25(35-4)13-11-23)19-24-18-26(36-20-22-8-6-5-7-9-22)14-15-28(24)32(30(29)34)17-16-31(2)3/h5-15,18,27,29H,16-17,19-20H2,1-4H3/t27-,29+/m0/s1
InChIKeyHQSDJAVKTGISTO-LMSSTIIKSA-N
XLogP4.44
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

SQ-31765 free base
CID 130534
3-{4-[2-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-ethoxy]-phenyl}-2-ethoxy-propionic acid
CID 9845640
(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
CID 9869575
3-(Acetyloxy)-1-(2-(dimethylamino)ethyl)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-6-(trifluromethyl)-2H-1-benzazepine-2-one
CID 10367173
Acetic acid 7-chloro-1-(2-dimethylamino-ethyl)-4-(4-methoxy-phenyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156256
[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156275
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156293
Acetic acid 4-(4-methoxy-phenyl)-1-(2-methylamino-ethyl)-2-oxo-6-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156318
Acetic acid 1-(2-dimethylamino-ethyl)-4-(4-methoxy-phenyl)-7-methylcarbamoyloxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156335
[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 15137507
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 15167071
Acetic acid 1-(2-amino-ethyl)-4-(4-methoxy-phenyl)-2-oxo-6-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 44378571

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 15106813) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc([C@@H]2Cc3cc(OCc4ccccc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is HQSDJAVKTGISTO-LMSSTIIKSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-21(33)37-29-27(23-10-12-25(35-4)13-11-23)19-24-18-26(36-20-22-8-6-5-7-9-22)14-15-28(24)32(30(29)34)17-16-31(2)3/h5-15,18,27,29H,16-17,19-20H2,1-4H3/t27-,29+/m0/s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 502.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 15106813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).