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

C22H28F2N6O3 — CID 58293635

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCOc3c(Nc4c(F)cncc4F)ncnc32)CC1
InChIInChI=1S/C22H28F2N6O3/c1-22(2,3)33-21(31)29-8-5-14(6-9-29)30-7-4-10-32-18-19(26-13-27-20(18)30)28-17-15(23)11-25-12-16(17)24/h11-14H,4-10H2,1-3H3,(H,25,26,27,28)
InChIKeyNBAKSCSEDYAGKQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.88
Rot. Bonds3

About 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

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 (PubChem CID 58293635) has the molecular formula C22H28F2N6O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58293635
Molecular FormulaC22H28F2N6O3
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCOc3c(Nc4c(F)cncc4F)ncnc32)CC1
InChIInChI=1S/C22H28F2N6O3/c1-22(2,3)33-21(31)29-8-5-14(6-9-29)30-7-4-10-32-18-19(26-13-27-20(18)30)28-17-15(23)11-25-12-16(17)24/h11-14H,4-10H2,1-3H3,(H,25,26,27,28)
InChIKeyNBAKSCSEDYAGKQ-UHFFFAOYSA-N
XLogP3.88
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623
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
propan-2-yl 4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylate
CID 58293653
cyclopentyl 4-[4-(4-cyano-2-fluoroanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
CID 25121072
4-(4-chloro-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl)piperidine-1-carboxylic acid
CID 87244900
tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
CID 58293668
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
tert-butyl (7R)-13-bromo-12-chloro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene-5-carboxylate
CID 142468982
tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780522
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(N2CCCOc3c(Nc4c(F)cncc4F)ncnc32)CC1.
What is the InChIKey of 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?
The InChIKey is NBAKSCSEDYAGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O3/c1-22(2,3)33-21(31)29-8-5-14(6-9-29)30-7-4-10-32-18-19(26-13-27-20(18)30)28-17-15(23)11-25-12-16(17)24/h11-14H,4-10H2,1-3H3,(H,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 462.50 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58293635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).