7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine

C25H22F3N5O — CID 66790610

IUPAC7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CCOc3cc(-c4ccn5c(CC6CC6)nnc5c4C(F)(F)F)ccc32)ccn1
InChIInChI=1S/C25H22F3N5O/c1-15-12-18(6-8-29-15)32-10-11-34-21-14-17(4-5-20(21)32)19-7-9-33-22(13-16-2-3-16)30-31-24(33)23(19)25(26,27)28/h4-9,12,14,16H,2-3,10-11,13H2,1H3
InChIKeyZMBPCXUZZFVSGC-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.60
Rot. Bonds4

About 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine

7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 66790610) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID66790610
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CCOc3cc(-c4ccn5c(CC6CC6)nnc5c4C(F)(F)F)ccc32)ccn1
InChIInChI=1S/C25H22F3N5O/c1-15-12-18(6-8-29-15)32-10-11-34-21-14-17(4-5-20(21)32)19-7-9-33-22(13-16-2-3-16)30-31-24(33)23(19)25(26,27)28/h4-9,12,14,16H,2-3,10-11,13H2,1H3
InChIKeyZMBPCXUZZFVSGC-UHFFFAOYSA-N
XLogP5.60
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine (CID 66790610) is 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine is Cc1cc(N2CCOc3cc(-c4ccn5c(CC6CC6)nnc5c4C(F)(F)F)ccc32)ccn1.
What is the InChIKey of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ZMBPCXUZZFVSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-15-12-18(6-8-29-15)32-10-11-34-21-14-17(4-5-20(21)32)19-7-9-33-22(13-16-2-3-16)30-31-24(33)23(19)25(26,27)28/h4-9,12,14,16H,2-3,10-11,13H2,1H3.
What are the key properties of 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 465.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 66790610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).