3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one

C22H19NO3 — CID 127043821

IUPAC3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@@H]2c1coc2ccccc2c1=O
InChIInChI=1S/C22H19NO3/c1-13-11-23-18-9-5-3-7-15(18)14(2)20(23)22(26-13)17-12-25-19-10-6-4-8-16(19)21(17)24/h3-10,12-13,22H,11H2,1-2H3/t13-,22+/m0/s1
InChIKeyLGINNDMOEWGSSL-WHEQGISXSA-N
MW345.40 g/mol
LogP4.56
Rot. Bonds1

About 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one

3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one (PubChem CID 127043821) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one.

Molecular Properties

Compound Name3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one
PubChem CID127043821
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@@H]2c1coc2ccccc2c1=O
InChIInChI=1S/C22H19NO3/c1-13-11-23-18-9-5-3-7-15(18)14(2)20(23)22(26-13)17-12-25-19-10-6-4-8-16(19)21(17)24/h3-10,12-13,22H,11H2,1-2H3/t13-,22+/m0/s1
InChIKeyLGINNDMOEWGSSL-WHEQGISXSA-N
XLogP4.56
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one?
The IUPAC name of 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one (CID 127043821) is 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one.
What is the SMILES notation for 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one?
The canonical SMILES for 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one is Cc1c2n(c3ccccc13)C[C@H](C)O[C@@H]2c1coc2ccccc2c1=O.
What is the InChIKey of 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one?
The InChIKey is LGINNDMOEWGSSL-WHEQGISXSA-N. The full InChI is InChI=1S/C22H19NO3/c1-13-11-23-18-9-5-3-7-15(18)14(2)20(23)22(26-13)17-12-25-19-10-6-4-8-16(19)21(17)24/h3-10,12-13,22H,11H2,1-2H3/t13-,22+/m0/s1.
What are the key properties of 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one?
3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one has a molecular weight of 345.40 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]chromen-4-one is sourced from PubChem (CID 127043821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).