benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate

C23H24N4O6 — CID 90295747

IUPACbenzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
SMILESNC[C@@H]1OC(=O)N2c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)cc3OC[C@@H]12
InChIInChI=1S/C23H24N4O6/c24-11-20-18-14-31-19-10-16(6-7-17(19)27(18)23(30)33-20)26-9-8-25(12-21(26)28)22(29)32-13-15-4-2-1-3-5-15/h1-7,10,18,20H,8-9,11-14,24H2/t18-,20-/m0/s1
InChIKeyKXPZZALBEZZBFX-ICSRJNTNSA-N
MW452.47 g/mol
LogP1.72
Rot. Bonds4

About benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate

benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 90295747) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
PubChem CID90295747
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Namebenzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
SMILESNC[C@@H]1OC(=O)N2c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)cc3OC[C@@H]12
InChIInChI=1S/C23H24N4O6/c24-11-20-18-14-31-19-10-16(6-7-17(19)27(18)23(30)33-20)26-9-8-25(12-21(26)28)22(29)32-13-15-4-2-1-3-5-15/h1-7,10,18,20H,8-9,11-14,24H2/t18-,20-/m0/s1
InChIKeyKXPZZALBEZZBFX-ICSRJNTNSA-N
XLogP1.72
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate (CID 90295747) is benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate is NC[C@@H]1OC(=O)N2c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)cc3OC[C@@H]12.
What is the InChIKey of benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is KXPZZALBEZZBFX-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H24N4O6/c24-11-20-18-14-31-19-10-16(6-7-17(19)27(18)23(30)33-20)26-9-8-25(12-21(26)28)22(29)32-13-15-4-2-1-3-5-15/h1-7,10,18,20H,8-9,11-14,24H2/t18-,20-/m0/s1.
What are the key properties of benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 90295747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).