[1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone

C25H22F2N4O3 — CID 129282292

IUPAC[1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3cc(F)ccc3F)cn1)CC21COC1)N1CCOCC1
InChIInChI=1S/C25H22F2N4O3/c26-18-2-4-21(27)19(10-18)17-11-28-24(29-12-17)31-13-25(14-34-15-25)20-3-1-16(9-22(20)31)23(32)30-5-7-33-8-6-30/h1-4,9-12H,5-8,13-15H2
InChIKeyNDQAYUZBGLGJNQ-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.31
Rot. Bonds3

About [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone

[1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone (PubChem CID 129282292) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
PubChem CID129282292
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name[1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3cc(F)ccc3F)cn1)CC21COC1)N1CCOCC1
InChIInChI=1S/C25H22F2N4O3/c26-18-2-4-21(27)19(10-18)17-11-28-24(29-12-17)31-13-25(14-34-15-25)20-3-1-16(9-22(20)31)23(32)30-5-7-33-8-6-30/h1-4,9-12H,5-8,13-15H2
InChIKeyNDQAYUZBGLGJNQ-UHFFFAOYSA-N
XLogP3.31
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone (CID 129282292) is [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone is O=C(c1ccc2c(c1)N(c1ncc(-c3cc(F)ccc3F)cn1)CC21COC1)N1CCOCC1.
What is the InChIKey of [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
The InChIKey is NDQAYUZBGLGJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c26-18-2-4-21(27)19(10-18)17-11-28-24(29-12-17)31-13-25(14-34-15-25)20-3-1-16(9-22(20)31)23(32)30-5-7-33-8-6-30/h1-4,9-12H,5-8,13-15H2.
What are the key properties of [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
[1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone has a molecular weight of 464.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129282292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).