(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C21H30BrNO — CID 12015489

IUPAC(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=C(C)CN1[C@H](c2ccccc2Br)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C21H30BrNO/c1-14(2)13-23-20(16-8-6-7-9-18(16)22)24-19-12-15(3)10-11-17(19)21(23,4)5/h6-9,15,17,19-20H,1,10-13H2,2-5H3/t15-,17-,19-,20+/m1/s1
InChIKeyANHCXBVMNSALKC-QOJCHSLYSA-N
MW392.38 g/mol
LogP5.94
Rot. Bonds3

About (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 12015489) has the molecular formula C21H30BrNO and a molecular weight of 392.38 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID12015489
Molecular FormulaC21H30BrNO
Molecular Weight392.38 g/mol
Exact Mass391.15
IUPAC Name(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=C(C)CN1[C@H](c2ccccc2Br)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C21H30BrNO/c1-14(2)13-23-20(16-8-6-7-9-18(16)22)24-19-12-15(3)10-11-17(19)21(23,4)5/h6-9,15,17,19-20H,1,10-13H2,2-5H3/t15-,17-,19-,20+/m1/s1
InChIKeyANHCXBVMNSALKC-QOJCHSLYSA-N
XLogP5.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 12015489) is (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C=C(C)CN1[C@H](c2ccccc2Br)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is ANHCXBVMNSALKC-QOJCHSLYSA-N. The full InChI is InChI=1S/C21H30BrNO/c1-14(2)13-23-20(16-8-6-7-9-18(16)22)24-19-12-15(3)10-11-17(19)21(23,4)5/h6-9,15,17,19-20H,1,10-13H2,2-5H3/t15-,17-,19-,20+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 392.38 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 12015489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).