N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C22H25N5O4 — CID 54675608

IUPACN-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OC[C@@H]12
InChIInChI=1S/C22H25N5O4/c1-14(28)24-12-20-18-13-30-19-10-15(2-4-17(19)27(18)22(29)31-20)16-3-5-21(25-11-16)26-8-6-23-7-9-26/h2-5,10-11,18,20,23H,6-9,12-13H2,1H3,(H,24,28)/t18-,20-/m0/s1
InChIKeyUQWIUVZZSZBBBW-ICSRJNTNSA-N
MW423.47 g/mol
LogP1.38
Rot. Bonds4

About N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 54675608) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID54675608
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OC[C@@H]12
InChIInChI=1S/C22H25N5O4/c1-14(28)24-12-20-18-13-30-19-10-15(2-4-17(19)27(18)22(29)31-20)16-3-5-21(25-11-16)26-8-6-23-7-9-26/h2-5,10-11,18,20,23H,6-9,12-13H2,1H3,(H,24,28)/t18-,20-/m0/s1
InChIKeyUQWIUVZZSZBBBW-ICSRJNTNSA-N
XLogP1.38
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 54675608) is N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is UQWIUVZZSZBBBW-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14(28)24-12-20-18-13-30-19-10-15(2-4-17(19)27(18)22(29)31-20)16-3-5-21(25-11-16)26-8-6-23-7-9-26/h2-5,10-11,18,20,23H,6-9,12-13H2,1H3,(H,24,28)/t18-,20-/m0/s1.
What are the key properties of N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 54675608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).