[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C23H27ClN2O4 — CID 139642631

IUPAC[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Cc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H27ClN2O4/c1-15(27)30-22-20(16-6-9-19(29-4)10-7-16)13-17-5-8-18(24)14-21(17)26(23(22)28)12-11-25(2)3/h5-10,14,20,22H,11-13H2,1-4H3/t20-,22+/m1/s1
InChIKeyCPGHMFNBFGAGDQ-IRLDBZIGSA-N
MW430.93 g/mol
LogP3.51
Rot. Bonds6

About [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 139642631) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID139642631
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc([C@H]2Cc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H27ClN2O4/c1-15(27)30-22-20(16-6-9-19(29-4)10-7-16)13-17-5-8-18(24)14-21(17)26(23(22)28)12-11-25(2)3/h5-10,14,20,22H,11-13H2,1-4H3/t20-,22+/m1/s1
InChIKeyCPGHMFNBFGAGDQ-IRLDBZIGSA-N
XLogP3.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156257
[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 52949033
[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 70417408
[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 6328477
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15106818
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
[(3S,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 131715564
(3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54430867
[8-chloro-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593424
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10717432
[8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593431

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 139642631) is [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc([C@H]2Cc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is CPGHMFNBFGAGDQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-15(27)30-22-20(16-6-9-19(29-4)10-7-16)13-17-5-8-18(24)14-21(17)26(23(22)28)12-11-25(2)3/h5-10,14,20,22H,11-13H2,1-4H3/t20-,22+/m1/s1.
What are the key properties of [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 430.93 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 139642631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).