8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C29H31FN6O4 — CID 167514897

IUPAC8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1COc2ccc(N3CC4(CCN(CC5Cc6cc7nc(C8CNC8)oc7c(F)c6C5)CC4)OC3=O)nc2N1
InChIInChI=1S/C29H31FN6O4/c1-16-14-38-22-2-3-23(34-26(22)32-16)36-15-29(40-28(36)37)4-6-35(7-5-29)13-17-8-18-10-21-25(24(30)20(18)9-17)39-27(33-21)19-11-31-12-19/h2-3,10,17,19,31H,1,4-9,11-15H2,(H,32,34)
InChIKeyHVOBLLHRAVBONK-UHFFFAOYSA-N
MW546.60 g/mol
LogP3.57
Rot. Bonds4

About 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 167514897) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID167514897
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1COc2ccc(N3CC4(CCN(CC5Cc6cc7nc(C8CNC8)oc7c(F)c6C5)CC4)OC3=O)nc2N1
InChIInChI=1S/C29H31FN6O4/c1-16-14-38-22-2-3-23(34-26(22)32-16)36-15-29(40-28(36)37)4-6-35(7-5-29)13-17-8-18-10-21-25(24(30)20(18)9-17)39-27(33-21)19-11-31-12-19/h2-3,10,17,19,31H,1,4-9,11-15H2,(H,32,34)
InChIKeyHVOBLLHRAVBONK-UHFFFAOYSA-N
XLogP3.57
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

tert-butyl N-methylcarbamate;6-[8-[[8-fluoro-2-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167514815
6-[8-[[2-(azetidin-3-yl)-4,8-difluoro-6,7-dihydro-5H-cyclopenta[f]benzotriazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167515058
6-[8-[[1-(azetidin-3-yl)-4,8-difluoro-6,7-dihydro-5H-cyclopenta[f]benzotriazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167514763
6-[8-[[(6R)-8-fluoro-2-(methylaminomethyl)-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167514697
6-[8-[(2-amino-4,8-difluoro-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167514792
6-[8-[[2-[(2S)-2-amino-3-hydroxypropyl]-4,8-difluoro-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167514745
6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167514899
6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol
CID 167514687
N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide
CID 167514802
6-[8-[[4,8-difluoro-2-[(1S)-2-hydroxy-1-(methylamino)ethyl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 171615183
6-[8-[[1-[(2S)-2-aminopropyl]-4,8-difluoro-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 167514824
6-[8-[[4,8-difluoro-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 171615205

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 167514897) is 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1COc2ccc(N3CC4(CCN(CC5Cc6cc7nc(C8CNC8)oc7c(F)c6C5)CC4)OC3=O)nc2N1.
What is the InChIKey of 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HVOBLLHRAVBONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-16-14-38-22-2-3-23(34-26(22)32-16)36-15-29(40-28(36)37)4-6-35(7-5-29)13-17-8-18-10-21-25(24(30)20(18)9-17)39-27(33-21)19-11-31-12-19/h2-3,10,17,19,31H,1,4-9,11-15H2,(H,32,34).
What are the key properties of 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 546.60 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(azetidin-3-yl)-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-6-yl]methyl]-3-(3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 167514897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).