(5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O5 — CID 127021650

IUPAC(5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3CN(Cc4ccncc4)CCO[C@@H]3C2)nc1
InChIInChI=1S/C18H23N5O.2C2HF3O2/c1-5-20-18(21-6-1)23-9-4-16-13-22(10-11-24-17(16)14-23)12-15-2-7-19-8-3-15;2*3-2(4,5)1(6)7/h1-3,5-8,16-17H,4,9-14H2;2*(H,6,7)/t16-,17-;;/m1../s1
InChIKeyLSOPPKXZNYKWBR-QAPNYFPESA-N
MW553.46 g/mol
LogP2.87
Rot. Bonds3

About (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021650) has the molecular formula C22H25F6N5O5 and a molecular weight of 553.46 g/mol. Its IUPAC name is (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021650
Molecular FormulaC22H25F6N5O5
Molecular Weight553.46 g/mol
Exact Mass553.18
IUPAC Name(5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3CN(Cc4ccncc4)CCO[C@@H]3C2)nc1
InChIInChI=1S/C18H23N5O.2C2HF3O2/c1-5-20-18(21-6-1)23-9-4-16-13-22(10-11-24-17(16)14-23)12-15-2-7-19-8-3-15;2*3-2(4,5)1(6)7/h1-3,5-8,16-17H,4,9-14H2;2*(H,6,7)/t16-,17-;;/m1../s1
InChIKeyLSOPPKXZNYKWBR-QAPNYFPESA-N
XLogP2.87
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127021650) is (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3CN(Cc4ccncc4)CCO[C@@H]3C2)nc1.
What is the InChIKey of (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSOPPKXZNYKWBR-QAPNYFPESA-N. The full InChI is InChI=1S/C18H23N5O.2C2HF3O2/c1-5-20-18(21-6-1)23-9-4-16-13-22(10-11-24-17(16)14-23)12-15-2-7-19-8-3-15;2*3-2(4,5)1(6)7/h1-3,5-8,16-17H,4,9-14H2;2*(H,6,7)/t16-,17-;;/m1../s1.
What are the key properties of (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).