(1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

C21H23NO — CID 127043824

IUPAC(1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1cc(C)cc([C@@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)c1
InChIInChI=1S/C21H23NO/c1-13-9-14(2)11-17(10-13)21-20-16(4)18-7-5-6-8-19(18)22(20)12-15(3)23-21/h5-11,15,21H,12H2,1-4H3/t15-,21-/m0/s1
InChIKeyALPBRABBJPQXJW-BTYIYWSLSA-N
MW305.42 g/mol
LogP5.07
Rot. Bonds1

About (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

(1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (PubChem CID 127043824) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.

Molecular Properties

Compound Name(1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
PubChem CID127043824
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1cc(C)cc([C@@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)c1
InChIInChI=1S/C21H23NO/c1-13-9-14(2)11-17(10-13)21-20-16(4)18-7-5-6-8-19(18)22(20)12-15(3)23-21/h5-11,15,21H,12H2,1-4H3/t15-,21-/m0/s1
InChIKeyALPBRABBJPQXJW-BTYIYWSLSA-N
XLogP5.07
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The IUPAC name of (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (CID 127043824) is (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.
What is the SMILES notation for (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The canonical SMILES for (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is Cc1cc(C)cc([C@@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)c1.
What is the InChIKey of (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The InChIKey is ALPBRABBJPQXJW-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H23NO/c1-13-9-14(2)11-17(10-13)21-20-16(4)18-7-5-6-8-19(18)22(20)12-15(3)23-21/h5-11,15,21H,12H2,1-4H3/t15-,21-/m0/s1.
What are the key properties of (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
(1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole has a molecular weight of 305.42 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(3,5-dimethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is sourced from PubChem (CID 127043824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).