1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid

C19H16F3N5O4 — CID 118744457

IUPAC1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccno1)N1CCc2ncnc(-c3ccncc3)c2CC1
InChIInChI=1S/C17H15N5O2.C2HF3O2/c23-17(15-3-8-21-24-15)22-9-4-13-14(5-10-22)19-11-20-16(13)12-1-6-18-7-2-12;3-2(4,5)1(6)7/h1-3,6-8,11H,4-5,9-10H2;(H,6,7)
InChIKeyMDOGRXLCVZELEH-UHFFFAOYSA-N
MW435.36 g/mol
LogP2.40
Rot. Bonds2

About 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid

1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744457) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744457
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC Name1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccno1)N1CCc2ncnc(-c3ccncc3)c2CC1
InChIInChI=1S/C17H15N5O2.C2HF3O2/c23-17(15-3-8-21-24-15)22-9-4-13-14(5-10-22)19-11-20-16(13)12-1-6-18-7-2-12;3-2(4,5)1(6)7/h1-3,6-8,11H,4-5,9-10H2;(H,6,7)
InChIKeyMDOGRXLCVZELEH-UHFFFAOYSA-N
XLogP2.40
TPSA122.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744457) is 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccno1)N1CCc2ncnc(-c3ccncc3)c2CC1.
What is the InChIKey of 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MDOGRXLCVZELEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.C2HF3O2/c23-17(15-3-8-21-24-15)22-9-4-13-14(5-10-22)19-11-20-16(13)12-1-6-18-7-2-12;3-2(4,5)1(6)7/h1-3,6-8,11H,4-5,9-10H2;(H,6,7).
What are the key properties of 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 435.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-5-yl-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).