(3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

C23H27N3O5 — CID 70055638

IUPAC(3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOCOc1ccc2c(c1)C[C@H](c1ccc(OC)cc1)[C@H](O)C(=O)N2CC1=NCCN1
InChIInChI=1S/C23H27N3O5/c1-29-14-31-18-7-8-20-16(11-18)12-19(15-3-5-17(30-2)6-4-15)22(27)23(28)26(20)13-21-24-9-10-25-21/h3-8,11,19,22,27H,9-10,12-14H2,1-2H3,(H,24,25)/t19-,22+/m1/s1
InChIKeyBQIULMVVQYHKLU-KNQAVFIVSA-N
MW425.49 g/mol
LogP1.71
Rot. Bonds7

About (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 70055638) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID70055638
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOCOc1ccc2c(c1)C[C@H](c1ccc(OC)cc1)[C@H](O)C(=O)N2CC1=NCCN1
InChIInChI=1S/C23H27N3O5/c1-29-14-31-18-7-8-20-16(11-18)12-19(15-3-5-17(30-2)6-4-15)22(27)23(28)26(20)13-21-24-9-10-25-21/h3-8,11,19,22,27H,9-10,12-14H2,1-2H3,(H,24,25)/t19-,22+/m1/s1
InChIKeyBQIULMVVQYHKLU-KNQAVFIVSA-N
XLogP1.71
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 18637839
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903
[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 57121696
[(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
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methoxyaniline
CID 12774555
N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
CID 14277620
[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156257
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70047231
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 70055638) is (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is COCOc1ccc2c(c1)C[C@H](c1ccc(OC)cc1)[C@H](O)C(=O)N2CC1=NCCN1.
What is the InChIKey of (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is BQIULMVVQYHKLU-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-29-14-31-18-7-8-20-16(11-18)12-19(15-3-5-17(30-2)6-4-15)22(27)23(28)26(20)13-21-24-9-10-25-21/h3-8,11,19,22,27H,9-10,12-14H2,1-2H3,(H,24,25)/t19-,22+/m1/s1.
What are the key properties of (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 425.49 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-7-(methoxymethoxy)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 70055638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).