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

C13H17ClN4O3 — CID 87244900

IUPAC4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCCOc3c(Cl)ncnc32)CC1
InChIInChI=1S/C13H17ClN4O3/c14-11-10-12(16-8-15-11)18(4-1-7-21-10)9-2-5-17(6-3-9)13(19)20/h8-9H,1-7H2,(H,19,20)
InChIKeyPQZGOPPGMKCCJA-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.86
Rot. Bonds1

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

4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid (PubChem CID 87244900) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid
PubChem CID87244900
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCCOc3c(Cl)ncnc32)CC1
InChIInChI=1S/C13H17ClN4O3/c14-11-10-12(16-8-15-11)18(4-1-7-21-10)9-2-5-17(6-3-9)13(19)20/h8-9H,1-7H2,(H,19,20)
InChIKeyPQZGOPPGMKCCJA-UHFFFAOYSA-N
XLogP1.86
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate
CID 58293653
4-[4-[(2-chloro-4-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
CID 87244978
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623
4-[4-[(2,6-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylic acid
CID 87244928
4-(4-chloro-2-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylic acid
CID 87244935
4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
CID 67038702
propan-2-yl 4-[4-[(3,5-dichloro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 25119316
tert-butyl 4-[4-[(3,5-difluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 58293635
4-chloro-7-(morpholin-4-ylmethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylic acid
CID 135385461
propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 58293573
4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
CID 174192089
propan-2-yl 4-[4-(2-methyl-4-methylsulfinylphenoxy)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
CID 71023664

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid (CID 87244900) is 4-(4-chloro-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-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CCCOc3c(Cl)ncnc32)CC1.
What is the InChIKey of 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid?
The InChIKey is PQZGOPPGMKCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c14-11-10-12(16-8-15-11)18(4-1-7-21-10)9-2-5-17(6-3-9)13(19)20/h8-9H,1-7H2,(H,19,20).
What are the key properties of 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid?
4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid has a molecular weight of 312.76 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87244900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).