4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

C18H21FN6O3 — CID 67038644

IUPAC4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C18H21FN6O3/c19-13-10-20-5-2-14(13)23-16-15-17(22-11-21-16)25(6-1-9-28-15)12-3-7-24(8-4-12)18(26)27/h2,5,10-12H,1,3-4,6-9H2,(H,26,27)(H,20,21,22,23)
InChIKeyXUNGYHCZNKNPAB-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.49
Rot. Bonds3

About 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (PubChem CID 67038644) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
PubChem CID67038644
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1
InChIInChI=1S/C18H21FN6O3/c19-13-10-20-5-2-14(13)23-16-15-17(22-11-21-16)25(6-1-9-28-15)12-3-7-24(8-4-12)18(26)27/h2,5,10-12H,1,3-4,6-9H2,(H,26,27)(H,20,21,22,23)
InChIKeyXUNGYHCZNKNPAB-UHFFFAOYSA-N
XLogP2.49
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (CID 67038644) is 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CCCOc3c(Nc4ccncc4F)ncnc32)CC1.
What is the InChIKey of 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The InChIKey is XUNGYHCZNKNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c19-13-10-20-5-2-14(13)23-16-15-17(22-11-21-16)25(6-1-9-28-15)12-3-7-24(8-4-12)18(26)27/h2,5,10-12H,1,3-4,6-9H2,(H,26,27)(H,20,21,22,23).
What are the key properties of 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67038644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).