1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone

C23H29ClN2O2 — CID 42625529

IUPAC1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1C[C@H](c2ccccc2)Oc2c(C)c(C)c(Cl)c(C)c21
InChIInChI=1S/C23H29ClN2O2/c1-6-25(7-2)14-20(27)26-13-19(18-11-9-8-10-12-18)28-23-16(4)15(3)21(24)17(5)22(23)26/h8-12,19H,6-7,13-14H2,1-5H3/t19-/m1/s1
InChIKeyYVTMJRAJVZJHPK-LJQANCHMSA-N
MW400.95 g/mol
LogP5.07
Rot. Bonds5

About 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone

1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone (PubChem CID 42625529) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone.

Molecular Properties

Compound Name1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone
PubChem CID42625529
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1C[C@H](c2ccccc2)Oc2c(C)c(C)c(Cl)c(C)c21
InChIInChI=1S/C23H29ClN2O2/c1-6-25(7-2)14-20(27)26-13-19(18-11-9-8-10-12-18)28-23-16(4)15(3)21(24)17(5)22(23)26/h8-12,19H,6-7,13-14H2,1-5H3/t19-/m1/s1
InChIKeyYVTMJRAJVZJHPK-LJQANCHMSA-N
XLogP5.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone with MolForge

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Related Compounds

6-chloro-5,7,8-trimethyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 42625345
2-(Diethylamino)-1-(5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 42625432
2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone
CID 42625685
ethyl 6-chloro-4-[2-(diethylamino)acetyl]-2,5,7,8-tetramethyl-3H-1,4-benzoxazine-2-carboxylate
CID 42625759
2-(Diethylamino)-1-(5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 42625350
1-(6-Chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
CID 42625431
2-(Diethylamino)-1-(6-methoxy-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 42625433
1-(6-chloro-2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
CID 42625686
1-(6-Chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
CID 42625687
1-[(2R)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone
CID 42625762
8-Chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 102052813
16-Chloro-11-methyl-12-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,13(17),14-hexaen-10-one
CID 24178756

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone?
The IUPAC name of 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone (CID 42625529) is 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone.
What is the SMILES notation for 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone?
The canonical SMILES for 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1C[C@H](c2ccccc2)Oc2c(C)c(C)c(Cl)c(C)c21.
What is the InChIKey of 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone?
The InChIKey is YVTMJRAJVZJHPK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-6-25(7-2)14-20(27)26-13-19(18-11-9-8-10-12-18)28-23-16(4)15(3)21(24)17(5)22(23)26/h8-12,19H,6-7,13-14H2,1-5H3/t19-/m1/s1.
What are the key properties of 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone?
1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone has a molecular weight of 400.95 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-chloro-5,7,8-trimethyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 42625529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).