4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H15F3N6O2 — CID 71062828

IUPAC4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccc(C(F)(F)F)cn3)c1)CCO2
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)13-1-4-16(26-10-13)30-6-5-12-9-14(2-3-15(12)30)29-7-8-32-19-17(20(29)31)18(25)27-11-28-19/h1-6,9-11H,7-8H2,(H2,25,27,28)
InChIKeyQIHPJKMTPALLBD-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.46
Rot. Bonds2

About 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 71062828) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID71062828
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Name4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccc(C(F)(F)F)cn3)c1)CCO2
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)13-1-4-16(26-10-13)30-6-5-12-9-14(2-3-15(12)30)29-7-8-32-19-17(20(29)31)18(25)27-11-28-19/h1-6,9-11H,7-8H2,(H2,25,27,28)
InChIKeyQIHPJKMTPALLBD-UHFFFAOYSA-N
XLogP3.46
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 71062828) is 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccc(C(F)(F)F)cn3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is QIHPJKMTPALLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c22-21(23,24)13-1-4-16(26-10-13)30-6-5-12-9-14(2-3-15(12)30)29-7-8-32-19-17(20(29)31)18(25)27-11-28-19/h1-6,9-11H,7-8H2,(H2,25,27,28).
What are the key properties of 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 440.39 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71062828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).