N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

C21H20FN5O4 — CID 67987157

IUPACN-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12
InChIInChI=1S/C21H20FN5O4/c1-11(28)24-10-18-17-7-13-6-14(15(22)8-16(13)27(17)21(30)31-18)12-2-3-19(25-9-12)26-5-4-23-20(26)29/h2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H,23,29)(H,24,28)/t17-,18-/m0/s1
InChIKeyMDDSGHPOVOTEBZ-ROUUACIJSA-N
MW425.42 g/mol
LogP1.80
Rot. Bonds4

About N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (PubChem CID 67987157) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
PubChem CID67987157
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC NameN-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12
InChIInChI=1S/C21H20FN5O4/c1-11(28)24-10-18-17-7-13-6-14(15(22)8-16(13)27(17)21(30)31-18)12-2-3-19(25-9-12)26-5-4-23-20(26)29/h2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H,23,29)(H,24,28)/t17-,18-/m0/s1
InChIKeyMDDSGHPOVOTEBZ-ROUUACIJSA-N
XLogP1.80
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (CID 67987157) is N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The InChIKey is MDDSGHPOVOTEBZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-11(28)24-10-18-17-7-13-6-14(15(22)8-16(13)27(17)21(30)31-18)12-2-3-19(25-9-12)26-5-4-23-20(26)29/h2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H,23,29)(H,24,28)/t17-,18-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide has a molecular weight of 425.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is sourced from PubChem (CID 67987157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).