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

C24H29ClN2O2 — CID 15128705

IUPAC(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H29ClN2O2/c1-5-6-21-22(17-7-10-20(29-4)11-8-17)16-18-15-19(25)9-12-23(18)27(24(21)28)14-13-26(2)3/h5,7-12,15,21-22H,1,6,13-14,16H2,2-4H3/t21-,22+/m1/s1
InChIKeyRFCLYLMBLLXTIE-YADHBBJMSA-N
MW412.96 g/mol
LogP4.78
Rot. Bonds7

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

(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15128705) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15128705
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H29ClN2O2/c1-5-6-21-22(17-7-10-20(29-4)11-8-17)16-18-15-19(25)9-12-23(18)27(24(21)28)14-13-26(2)3/h5,7-12,15,21-22H,1,6,13-14,16H2,2-4H3/t21-,22+/m1/s1
InChIKeyRFCLYLMBLLXTIE-YADHBBJMSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132864
1-(4-Chlorophenyl)-3-[4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122582974
1-(4-chlorophenyl)-3-[(3R,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122592369
1-(4-chlorophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)-2-oxopiperidin-3-yl]urea
CID 135251225
1,3,4,5-Tetrahydro-1-((4-methoxyphenyl)methyl)-2H-1-benzazepin-2-one
CID 1474984
1-[4-(3-Chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 690540
N-(4-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 2666115
1-(2-Dimethylamino-ethyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 9979531
1-(2-Dimethylamino-ethyl)-3-ethyl-4-(4-methoxy-phenyl)-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 10094460
Acetic acid 7-chloro-1-(2-dimethylamino-ethyl)-4-(4-methoxy-phenyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156256
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(2-oxopropyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14257331
1-(2-Dimethylamino-propyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 14821770

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 15128705) is (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-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-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one is C=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is RFCLYLMBLLXTIE-YADHBBJMSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-5-6-21-22(17-7-10-20(29-4)11-8-17)16-18-15-19(25)9-12-23(18)27(24(21)28)14-13-26(2)3/h5,7-12,15,21-22H,1,6,13-14,16H2,2-4H3/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 412.96 g/mol, XLogP of 4.78, 7 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-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15128705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).