(1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

C20H21NO — CID 127043997

IUPAC(1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1ccccc1[C@@H]1O[C@@H](C)Cn2c1c(C)c1ccccc12
InChIInChI=1S/C20H21NO/c1-13-8-4-5-9-16(13)20-19-15(3)17-10-6-7-11-18(17)21(19)12-14(2)22-20/h4-11,14,20H,12H2,1-3H3/t14-,20-/m0/s1
InChIKeyLNHFCERFVFLWJQ-XOBRGWDASA-N
MW291.39 g/mol
LogP4.77
Rot. Bonds1

About (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

(1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (PubChem CID 127043997) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.

Molecular Properties

Compound Name(1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
PubChem CID127043997
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1ccccc1[C@@H]1O[C@@H](C)Cn2c1c(C)c1ccccc12
InChIInChI=1S/C20H21NO/c1-13-8-4-5-9-16(13)20-19-15(3)17-10-6-7-11-18(17)21(19)12-14(2)22-20/h4-11,14,20H,12H2,1-3H3/t14-,20-/m0/s1
InChIKeyLNHFCERFVFLWJQ-XOBRGWDASA-N
XLogP4.77
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The IUPAC name of (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (CID 127043997) is (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.
What is the SMILES notation for (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The canonical SMILES for (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is Cc1ccccc1[C@@H]1O[C@@H](C)Cn2c1c(C)c1ccccc12.
What is the InChIKey of (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The InChIKey is LNHFCERFVFLWJQ-XOBRGWDASA-N. The full InChI is InChI=1S/C20H21NO/c1-13-8-4-5-9-16(13)20-19-15(3)17-10-6-7-11-18(17)21(19)12-14(2)22-20/h4-11,14,20H,12H2,1-3H3/t14-,20-/m0/s1.
What are the key properties of (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
(1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole has a molecular weight of 291.39 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3,10-dimethyl-1-(2-methylphenyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is sourced from PubChem (CID 127043997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).