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

C25H31N3O6 — CID 14156335

IUPAC[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCNC(=O)Oc1ccc2c(c1)C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
InChIInChI=1S/C25H31N3O6/c1-16(29)33-23-21(17-6-8-19(32-5)9-7-17)15-18-14-20(34-25(31)26-2)10-11-22(18)28(24(23)30)13-12-27(3)4/h6-11,14,21,23H,12-13,15H2,1-5H3,(H,26,31)/t21-,23+/m0/s1
InChIKeyWNFIAHVGLPYZKH-JTHBVZDNSA-N
MW469.54 g/mol
LogP2.58
Rot. Bonds7

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

[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 14156335) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID14156335
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCNC(=O)Oc1ccc2c(c1)C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
InChIInChI=1S/C25H31N3O6/c1-16(29)33-23-21(17-6-8-19(32-5)9-7-17)15-18-14-20(34-25(31)26-2)10-11-22(18)28(24(23)30)13-12-27(3)4/h6-11,14,21,23H,12-13,15H2,1-5H3,(H,26,31)/t21-,23+/m0/s1
InChIKeyWNFIAHVGLPYZKH-JTHBVZDNSA-N
XLogP2.58
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

SQ-31765 free base
CID 130534
(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
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 15106813
[(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
SQ 31486
CID 130015

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 14156335) is [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is CNC(=O)Oc1ccc2c(c1)C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C.
What is the InChIKey of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is WNFIAHVGLPYZKH-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-16(29)33-23-21(17-6-8-19(32-5)9-7-17)15-18-14-20(34-25(31)26-2)10-11-22(18)28(24(23)30)13-12-27(3)4/h6-11,14,21,23H,12-13,15H2,1-5H3,(H,26,31)/t21-,23+/m0/s1.
What are the key properties of [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 469.54 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(methylcarbamoyloxy)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 14156335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).