4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C22H16F3N5O3 — CID 74763144

IUPAC4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)33-16-3-1-2-14(11-16)29-7-6-13-10-15(4-5-17(13)29)30-8-9-32-20-18(21(30)31)19(26)27-12-28-20/h1-7,10-12H,8-9H2,(H2,26,27,28)
InChIKeyQBBURCWZLKKIPV-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.94
Rot. Bonds3

About 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763144) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763144
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)33-16-3-1-2-14(11-16)29-7-6-13-10-15(4-5-17(13)29)30-8-9-32-20-18(21(30)31)19(26)27-12-28-20/h1-7,10-12H,8-9H2,(H2,26,27,28)
InChIKeyQBBURCWZLKKIPV-UHFFFAOYSA-N
XLogP3.94
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.94
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-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763144) is 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is QBBURCWZLKKIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)33-16-3-1-2-14(11-16)29-7-6-13-10-15(4-5-17(13)29)30-8-9-32-20-18(21(30)31)19(26)27-12-28-20/h1-7,10-12H,8-9H2,(H2,26,27,28).
What are the key properties of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 455.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).