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

C23H18F3N5O3 — CID 74763214

IUPAC4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cc(C(F)(F)F)ccc1-n1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C23H18F3N5O3/c1-33-18-11-14(23(24,25)26)2-4-17(18)31-7-6-13-10-15(3-5-16(13)31)30-8-9-34-21-19(22(30)32)20(27)28-12-29-21/h2-7,10-12H,8-9H2,1H3,(H2,27,28,29)
InChIKeyFEBWOCVRVIIHAB-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.07
Rot. Bonds3

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

4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763214) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763214
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cc(C(F)(F)F)ccc1-n1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21
InChIInChI=1S/C23H18F3N5O3/c1-33-18-11-14(23(24,25)26)2-4-17(18)31-7-6-13-10-15(3-5-16(13)31)30-8-9-34-21-19(22(30)32)20(27)28-12-29-21/h2-7,10-12H,8-9H2,1H3,(H2,27,28,29)
InChIKeyFEBWOCVRVIIHAB-UHFFFAOYSA-N
XLogP4.07
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.07
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-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763214) is 4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)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-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1cc(C(F)(F)F)ccc1-n1ccc2cc(N3CCOc4ncnc(N)c4C3=O)ccc21.
What is the InChIKey of 4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is FEBWOCVRVIIHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-33-18-11-14(23(24,25)26)2-4-17(18)31-7-6-13-10-15(3-5-16(13)31)30-8-9-34-21-19(22(30)32)20(27)28-12-29-21/h2-7,10-12H,8-9H2,1H3,(H2,27,28,29).
What are the key properties of 4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 469.42 g/mol, XLogP of 4.07, 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-[2-methoxy-4-(trifluoromethyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).