(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one

C22H27ClN2O2 — CID 15612133

IUPAC(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C22H27ClN2O2/c1-15-20(16-5-8-19(27-4)9-6-16)14-17-13-18(23)7-10-21(17)25(22(15)26)12-11-24(2)3/h5-10,13,15,20H,11-12,14H2,1-4H3/t15-,20-/m1/s1
InChIKeyKAUCXYNHKPNTGX-FOIQADDNSA-N
MW386.92 g/mol
LogP4.22
Rot. Bonds5

About (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15612133) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15612133
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C22H27ClN2O2/c1-15-20(16-5-8-19(27-4)9-6-16)14-17-13-18(23)7-10-21(17)25(22(15)26)12-11-24(2)3/h5-10,13,15,20H,11-12,14H2,1-4H3/t15-,20-/m1/s1
InChIKeyKAUCXYNHKPNTGX-FOIQADDNSA-N
XLogP4.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 15612133) is (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is KAUCXYNHKPNTGX-FOIQADDNSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-15-20(16-5-8-19(27-4)9-6-16)14-17-13-18(23)7-10-21(17)25(22(15)26)12-11-24(2)3/h5-10,13,15,20H,11-12,14H2,1-4H3/t15-,20-/m1/s1.
What are the key properties of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 386.92 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15612133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).