[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone

C19H20F3N5O2 — CID 142475951

IUPAC[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone
SMILESCC1(C(=O)N2CCOc3ccncc3C2)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C19H20F3N5O2/c1-18(16(28)26-6-7-29-15-2-4-23-8-13(15)11-26)3-5-27(12-19(18,21)22)17-24-9-14(20)10-25-17/h2,4,8-10H,3,5-7,11-12H2,1H3
InChIKeyMQGUWUKFWCYJJP-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.28
Rot. Bonds2

About [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone

[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone (PubChem CID 142475951) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone
PubChem CID142475951
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone
SMILESCC1(C(=O)N2CCOc3ccncc3C2)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C19H20F3N5O2/c1-18(16(28)26-6-7-29-15-2-4-23-8-13(15)11-26)3-5-27(12-19(18,21)22)17-24-9-14(20)10-25-17/h2,4,8-10H,3,5-7,11-12H2,1H3
InChIKeyMQGUWUKFWCYJJP-UHFFFAOYSA-N
XLogP2.28
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
The IUPAC name of [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone (CID 142475951) is [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone.
What is the SMILES notation for [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
The canonical SMILES for [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone is CC1(C(=O)N2CCOc3ccncc3C2)CCN(c2ncc(F)cn2)CC1(F)F.
What is the InChIKey of [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
The InChIKey is MQGUWUKFWCYJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-18(16(28)26-6-7-29-15-2-4-23-8-13(15)11-26)3-5-27(12-19(18,21)22)17-24-9-14(20)10-25-17/h2,4,8-10H,3,5-7,11-12H2,1H3.
What are the key properties of [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone?
[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone has a molecular weight of 407.40 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone is sourced from PubChem (CID 142475951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).