6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C27H33F2N5O — CID 139416958

IUPAC6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCC(c2ccc(N3C=C(F)C(c4cc(F)c5c(c4)N(C(C)C)CCO5)=NC3)nc2)CC1
InChIInChI=1S/C27H33F2N5O/c1-4-32-9-7-19(8-10-32)20-5-6-25(30-15-20)33-16-23(29)26(31-17-33)21-13-22(28)27-24(14-21)34(18(2)3)11-12-35-27/h5-6,13-16,18-19H,4,7-12,17H2,1-3H3
InChIKeyOJTHEDHFEFNFRY-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.10
Rot. Bonds5

About 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 139416958) has the molecular formula C27H33F2N5O and a molecular weight of 481.59 g/mol. Its IUPAC name is 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID139416958
Molecular FormulaC27H33F2N5O
Molecular Weight481.59 g/mol
Exact Mass481.27
IUPAC Name6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCC(c2ccc(N3C=C(F)C(c4cc(F)c5c(c4)N(C(C)C)CCO5)=NC3)nc2)CC1
InChIInChI=1S/C27H33F2N5O/c1-4-32-9-7-19(8-10-32)20-5-6-25(30-15-20)33-16-23(29)26(31-17-33)21-13-22(28)27-24(14-21)34(18(2)3)11-12-35-27/h5-6,13-16,18-19H,4,7-12,17H2,1-3H3
InChIKeyOJTHEDHFEFNFRY-UHFFFAOYSA-N
XLogP5.10
TPSA44.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 139416958) is 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CCN1CCC(c2ccc(N3C=C(F)C(c4cc(F)c5c(c4)N(C(C)C)CCO5)=NC3)nc2)CC1.
What is the InChIKey of 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is OJTHEDHFEFNFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O/c1-4-32-9-7-19(8-10-32)20-5-6-25(30-15-20)33-16-23(29)26(31-17-33)21-13-22(28)27-24(14-21)34(18(2)3)11-12-35-27/h5-6,13-16,18-19H,4,7-12,17H2,1-3H3.
What are the key properties of 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 481.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-2H-pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 139416958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).