(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride

C21H26ClN3O5 — CID 131715565

IUPAC(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
SMILESCOc1ccc([C@H]2Cc3c(cccc3[N+](=O)[O-])N(CCN(C)C)C(=O)[C@H]2O)cc1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-22(2)11-12-23-18-5-4-6-19(24(27)28)17(18)13-16(20(25)21(23)26)14-7-9-15(29-3)10-8-14;/h4-10,16,20,25H,11-13H2,1-3H3;1H/t16-,20+;/m1./s1
InChIKeySBYMNGAVROJNAM-PXPMWPIZSA-N
MW435.91 g/mol
LogP2.62
Rot. Bonds6

About (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride

(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride (PubChem CID 131715565) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
PubChem CID131715565
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
SMILESCOc1ccc([C@H]2Cc3c(cccc3[N+](=O)[O-])N(CCN(C)C)C(=O)[C@H]2O)cc1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-22(2)11-12-23-18-5-4-6-19(24(27)28)17(18)13-16(20(25)21(23)26)14-7-9-15(29-3)10-8-14;/h4-10,16,20,25H,11-13H2,1-3H3;1H/t16-,20+;/m1./s1
InChIKeySBYMNGAVROJNAM-PXPMWPIZSA-N
XLogP2.62
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15137496
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 23277158
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903
1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15612142
(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 22838426
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15106818
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
CID 52946570
[(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
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 76753630

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
The IUPAC name of (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride (CID 131715565) is (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
The canonical SMILES for (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride is COc1ccc([C@H]2Cc3c(cccc3[N+](=O)[O-])N(CCN(C)C)C(=O)[C@H]2O)cc1.Cl.
What is the InChIKey of (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
The InChIKey is SBYMNGAVROJNAM-PXPMWPIZSA-N. The full InChI is InChI=1S/C21H25N3O5.ClH/c1-22(2)11-12-23-18-5-4-6-19(24(27)28)17(18)13-16(20(25)21(23)26)14-7-9-15(29-3)10-8-14;/h4-10,16,20,25H,11-13H2,1-3H3;1H/t16-,20+;/m1./s1.
What are the key properties of (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride is sourced from PubChem (CID 131715565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).