1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one

C22H31NO2Se — CID 100977032

IUPAC1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C(C)[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2Se/c1-6-20(24)23-21(16(3)26-17-10-8-7-9-11-17)25-19-14-15(2)12-13-18(19)22(23,4)5/h6-11,15-16,18-19,21H,1,12-14H2,2-5H3/t15-,16?,18-,19-,21+/m1/s1
InChIKeyLQZGJJXUSDTWLP-IHPMJOPZSA-N
MW420.46 g/mol
LogP3.78
Rot. Bonds4

About 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one

1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one (PubChem CID 100977032) has the molecular formula C22H31NO2Se and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
PubChem CID100977032
Molecular FormulaC22H31NO2Se
Molecular Weight420.46 g/mol
Exact Mass421.15
IUPAC Name1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C(C)[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2Se/c1-6-20(24)23-21(16(3)26-17-10-8-7-9-11-17)25-19-14-15(2)12-13-18(19)22(23,4)5/h6-11,15-16,18-19,21H,1,12-14H2,2-5H3/t15-,16?,18-,19-,21+/m1/s1
InChIKeyLQZGJJXUSDTWLP-IHPMJOPZSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2-methylpropan-1-one
CID 11415150
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
CID 11991618
(3S,6R,8R,10S,13S)-2,2,6-trimethyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991752
(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11721395
(2S,4aS,7R,8aR)-3-[(2R,3S)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-naphthalen-1-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11570803
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077359
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991839
8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 75299890
(3S,4S,5R,12R)-8,8,12-trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 102342872
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(1R,3S,4R,5S,8S,11R)-4-(furan-2-yl)-7,7,11-trimethyl-5-phenyl-2-oxa-6-azatricyclo[6.4.0.03,6]dodecan-4-ol
CID 11451452

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one (CID 100977032) is 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C(C)[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one?
The InChIKey is LQZGJJXUSDTWLP-IHPMJOPZSA-N. The full InChI is InChI=1S/C22H31NO2Se/c1-6-20(24)23-21(16(3)26-17-10-8-7-9-11-17)25-19-14-15(2)12-13-18(19)22(23,4)5/h6-11,15-16,18-19,21H,1,12-14H2,2-5H3/t15-,16?,18-,19-,21+/m1/s1.
What are the key properties of 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one?
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one has a molecular weight of 420.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 100977032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).