(2R)-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]pyrrolidine-2-carboxamide

C30H34F2N10O5 — CID 171615196

IUPAC(2R)-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]pyrrolidine-2-carboxamide
SMILESO=C1COc2ncc(N3CC4(CCN(CC5Cc6c(c(F)c7c(nnn7CCNC(=O)[C@H]7CCCN7)c6F)C5)CC4)OC3=O)nc2N1
InChIInChI=1S/C30H34F2N10O5/c31-22-17-10-16(11-18(17)23(32)25-24(22)38-39-42(25)9-6-34-27(44)19-2-1-5-33-19)13-40-7-3-30(4-8-40)15-41(29(45)47-30)20-12-35-28-26(36-20)37-21(43)14-46-28/h12,16,19,33H,1-11,13-15H2,(H,34,44)(H,36,37,43)/t16?,19-/m1/s1
InChIKeyHDKSMLLFUMUZNY-LRTDYKAYSA-N
MW652.66 g/mol
LogP0.90
Rot. Bonds7

About (2R)-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]pyrrolidine-2-carboxamide

(2R)-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]pyrrolidine-2-carboxamide (PubChem CID 171615196) has the molecular formula C30H34F2N10O5 and a molecular weight of 652.66 g/mol. Its IUPAC name is (2R)-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-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]pyrrolidine-2-carboxamide
PubChem CID171615196
Molecular FormulaC30H34F2N10O5
Molecular Weight652.66 g/mol
Exact Mass652.27
IUPAC Name(2R)-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]pyrrolidine-2-carboxamide
SMILESO=C1COc2ncc(N3CC4(CCN(CC5Cc6c(c(F)c7c(nnn7CCNC(=O)[C@H]7CCCN7)c6F)C5)CC4)OC3=O)nc2N1
InChIInChI=1S/C30H34F2N10O5/c31-22-17-10-16(11-18(17)23(32)25-24(22)38-39-42(25)9-6-34-27(44)19-2-1-5-33-19)13-40-7-3-30(4-8-40)15-41(29(45)47-30)20-12-35-28-26(36-20)37-21(43)14-46-28/h12,16,19,33H,1-11,13-15H2,(H,34,44)(H,36,37,43)/t16?,19-/m1/s1
InChIKeyHDKSMLLFUMUZNY-LRTDYKAYSA-N
XLogP0.90
TPSA168.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R)-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]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-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]pyrrolidine-2-carboxamide (CID 171615196) is (2R)-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-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]pyrrolidine-2-carboxamide is O=C1COc2ncc(N3CC4(CCN(CC5Cc6c(c(F)c7c(nnn7CCNC(=O)[C@H]7CCCN7)c6F)C5)CC4)OC3=O)nc2N1.
What is the InChIKey of (2R)-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]pyrrolidine-2-carboxamide?
The InChIKey is HDKSMLLFUMUZNY-LRTDYKAYSA-N. The full InChI is InChI=1S/C30H34F2N10O5/c31-22-17-10-16(11-18(17)23(32)25-24(22)38-39-42(25)9-6-34-27(44)19-2-1-5-33-19)13-40-7-3-30(4-8-40)15-41(29(45)47-30)20-12-35-28-26(36-20)37-21(43)14-46-28/h12,16,19,33H,1-11,13-15H2,(H,34,44)(H,36,37,43)/t16?,19-/m1/s1.
What are the key properties of (2R)-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]pyrrolidine-2-carboxamide?
(2R)-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]pyrrolidine-2-carboxamide has a molecular weight of 652.66 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171615196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).