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

C20H10ClF3N4O — CID 11604048

IUPAC3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)Oc1cnc3nc(-c4ncccc4Cl)ccc3c1N2
InChIInChI=1S/C20H10ClF3N4O/c21-12-2-1-7-25-18(12)14-6-4-11-17-16(9-26-19(11)28-14)29-15-8-10(20(22,23)24)3-5-13(15)27-17/h1-9,27H
InChIKeyBAWLMJMRGGQDCF-UHFFFAOYSA-N
MW414.77 g/mol
LogP6.21
Rot. Bonds1

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

3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine (PubChem CID 11604048) has the molecular formula C20H10ClF3N4O and a molecular weight of 414.77 g/mol. Its IUPAC name is 3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
PubChem CID11604048
Molecular FormulaC20H10ClF3N4O
Molecular Weight414.77 g/mol
Exact Mass414.05
IUPAC Name3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)Oc1cnc3nc(-c4ncccc4Cl)ccc3c1N2
InChIInChI=1S/C20H10ClF3N4O/c21-12-2-1-7-25-18(12)14-6-4-11-17-16(9-26-19(11)28-14)29-15-8-10(20(22,23)24)3-5-13(15)27-17/h1-9,27H
InChIKeyBAWLMJMRGGQDCF-UHFFFAOYSA-N
XLogP6.21
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.77
LogP ≤ 56.21
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)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The IUPAC name of 3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine (CID 11604048) is 3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The canonical SMILES for 3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine is FC(F)(F)c1ccc2c(c1)Oc1cnc3nc(-c4ncccc4Cl)ccc3c1N2.
What is the InChIKey of 3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
The InChIKey is BAWLMJMRGGQDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF3N4O/c21-12-2-1-7-25-18(12)14-6-4-11-17-16(9-26-19(11)28-14)29-15-8-10(20(22,23)24)3-5-13(15)27-17/h1-9,27H.
What are the key properties of 3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine?
3-(3-chloro-2-pyridinyl)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine has a molecular weight of 414.77 g/mol, XLogP of 6.21, 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)-9-(trifluoromethyl)-12H-1,8-naphthyridino[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 11604048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).