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

C25H31ClN2O2 — CID 54430867

IUPAC(3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H31ClN2O2/c1-5-6-7-22-23(18-8-11-21(30-4)12-9-18)17-19-16-20(26)10-13-24(19)28(25(22)29)15-14-27(2)3/h5-6,8-13,16,22-23H,7,14-15,17H2,1-4H3/t22-,23+/m1/s1
InChIKeyWHJMYYNLZAUNGQ-PKTZIBPZSA-N
MW426.99 g/mol
LogP5.17
Rot. Bonds7

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

(3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 54430867) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID54430867
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name(3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H31ClN2O2/c1-5-6-7-22-23(18-8-11-21(30-4)12-9-18)17-19-16-20(26)10-13-24(19)28(25(22)29)15-14-27(2)3/h5-6,8-13,16,22-23H,7,14-15,17H2,1-4H3/t22-,23+/m1/s1
InChIKeyWHJMYYNLZAUNGQ-PKTZIBPZSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (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) is (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is CC=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is WHJMYYNLZAUNGQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-5-6-7-22-23(18-8-11-21(30-4)12-9-18)17-19-16-20(26)10-13-24(19)28(25(22)29)15-14-27(2)3/h5-6,8-13,16,22-23H,7,14-15,17H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 426.99 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-but-2-enyl-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 54430867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).