2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one

C19H20F3N5O3 — CID 146443070

IUPAC2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one
SMILESCC1(C(=O)N2CCOc3ccncc3C2)CCN(c2ncc(F)c(=O)[nH]2)CC1(F)F
InChIInChI=1S/C19H20F3N5O3/c1-18(16(29)26-6-7-30-14-2-4-23-8-12(14)10-26)3-5-27(11-19(18,21)22)17-24-9-13(20)15(28)25-17/h2,4,8-9H,3,5-7,10-11H2,1H3,(H,24,25,28)
InChIKeyMGMSONWJPGBIJW-UHFFFAOYSA-N
MW423.40 g/mol
LogP1.58
Rot. Bonds2

About 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one

2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one (PubChem CID 146443070) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one
PubChem CID146443070
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one
SMILESCC1(C(=O)N2CCOc3ccncc3C2)CCN(c2ncc(F)c(=O)[nH]2)CC1(F)F
InChIInChI=1S/C19H20F3N5O3/c1-18(16(29)26-6-7-30-14-2-4-23-8-12(14)10-26)3-5-27(11-19(18,21)22)17-24-9-13(20)15(28)25-17/h2,4,8-9H,3,5-7,10-11H2,1H3,(H,24,25,28)
InChIKeyMGMSONWJPGBIJW-UHFFFAOYSA-N
XLogP1.58
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one (CID 146443070) is 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one is CC1(C(=O)N2CCOc3ccncc3C2)CCN(c2ncc(F)c(=O)[nH]2)CC1(F)F.
What is the InChIKey of 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is MGMSONWJPGBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-18(16(29)26-6-7-30-14-2-4-23-8-12(14)10-26)3-5-27(11-19(18,21)22)17-24-9-13(20)15(28)25-17/h2,4,8-9H,3,5-7,10-11H2,1H3,(H,24,25,28).
What are the key properties of 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one?
2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one has a molecular weight of 423.40 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-4-methylpiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 146443070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).