3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine

C21H12ClF3N4O — CID 11697639

IUPAC3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
SMILESCc1nc2nc(-c3ncccc3Cl)ccc2c2c1Oc1cc(C(F)(F)F)ccc1N2
InChIInChI=1S/C21H12ClF3N4O/c1-10-19-17(28-14-6-4-11(21(23,24)25)9-16(14)30-19)12-5-7-15(29-20(12)27-10)18-13(22)3-2-8-26-18/h2-9,28H,1H3
InChIKeyVQFSBGNRMQQCIB-UHFFFAOYSA-N
MW428.80 g/mol
LogP6.52
Rot. Bonds1

About 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine

3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine (PubChem CID 11697639) has the molecular formula C21H12ClF3N4O and a molecular weight of 428.80 g/mol. Its IUPAC name is 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
PubChem CID11697639
Molecular FormulaC21H12ClF3N4O
Molecular Weight428.80 g/mol
Exact Mass428.07
IUPAC Name3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
SMILESCc1nc2nc(-c3ncccc3Cl)ccc2c2c1Oc1cc(C(F)(F)F)ccc1N2
InChIInChI=1S/C21H12ClF3N4O/c1-10-19-17(28-14-6-4-11(21(23,24)25)9-16(14)30-19)12-5-7-15(29-20(12)27-10)18-13(22)3-2-8-26-18/h2-9,28H,1H3
InChIKeyVQFSBGNRMQQCIB-UHFFFAOYSA-N
XLogP6.52
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.80
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The IUPAC name of 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine (CID 11697639) is 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine is Cc1nc2nc(-c3ncccc3Cl)ccc2c2c1Oc1cc(C(F)(F)F)ccc1N2.
What is the InChIKey of 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The InChIKey is VQFSBGNRMQQCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O/c1-10-19-17(28-14-6-4-11(21(23,24)25)9-16(14)30-19)12-5-7-15(29-20(12)27-10)18-13(22)3-2-8-26-18/h2-9,28H,1H3.
What are the key properties of 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine has a molecular weight of 428.80 g/mol, XLogP of 6.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-pyridinyl)-6-methyl-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 11697639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).