tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate

C17H25FN4O3 — CID 24857949

IUPACtert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3c(cc2F)CNCCO3)CC1
InChIInChI=1S/C17H25FN4O3/c1-17(2,3)25-16(23)22-7-5-21(6-8-22)14-13(18)10-12-11-19-4-9-24-15(12)20-14/h10,19H,4-9,11H2,1-3H3
InChIKeyFJKGSOJQPBNTQH-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate

tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate (PubChem CID 24857949) has the molecular formula C17H25FN4O3 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate
PubChem CID24857949
Molecular FormulaC17H25FN4O3
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Nametert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3c(cc2F)CNCCO3)CC1
InChIInChI=1S/C17H25FN4O3/c1-17(2,3)25-16(23)22-7-5-21(6-8-22)14-13(18)10-12-11-19-4-9-24-15(12)20-14/h10,19H,4-9,11H2,1-3H3
InChIKeyFJKGSOJQPBNTQH-UHFFFAOYSA-N
XLogP1.76
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

CID 178002085
CID 178002085
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CID 69056221
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788
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CID 178042562
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69059696
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)piperazine-1-carboxylate
CID 46901209
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate (CID 24857949) is tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3c(cc2F)CNCCO3)CC1.
What is the InChIKey of tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate?
The InChIKey is FJKGSOJQPBNTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O3/c1-17(2,3)25-16(23)22-7-5-21(6-8-22)14-13(18)10-12-11-19-4-9-24-15(12)20-14/h10,19H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 24857949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).