(3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one

C15H19N3O4 — CID 164613965

IUPAC(3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one
SMILESNC[C@@H]1OC(=O)N2Cc3cc(N4CCOCC4)ccc3O[C@@H]12
InChIInChI=1S/C15H19N3O4/c16-8-13-14-18(15(19)22-13)9-10-7-11(1-2-12(10)21-14)17-3-5-20-6-4-17/h1-2,7,13-14H,3-6,8-9,16H2/t13-,14-/m0/s1
InChIKeyNLTASZKROQXZRD-KBPBESRZSA-N
MW305.33 g/mol
LogP0.52
Rot. Bonds2

About (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one

(3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one (PubChem CID 164613965) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one.

Molecular Properties

Compound Name(3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one
PubChem CID164613965
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one
SMILESNC[C@@H]1OC(=O)N2Cc3cc(N4CCOCC4)ccc3O[C@@H]12
InChIInChI=1S/C15H19N3O4/c16-8-13-14-18(15(19)22-13)9-10-7-11(1-2-12(10)21-14)17-3-5-20-6-4-17/h1-2,7,13-14H,3-6,8-9,16H2/t13-,14-/m0/s1
InChIKeyNLTASZKROQXZRD-KBPBESRZSA-N
XLogP0.52
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S,3aS)-7-(4-cyanophenyl)-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
CID 175956588
6-morpholin-4-yl-3,4-dihydro-2H-naphthalen-1-one
CID 13179501
4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 25123076
7-morpholin-4-yl-4-oxo-3H-quinoline-3-carboxylic acid
CID 67759753
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
6-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 83824131
4-(4-morpholin-4-ylphenyl)piperazine-2,6-dione
CID 63787858
2-(4-morpholin-4-ylphenyl)ethanamine
CID 23009596
2-[amino(propan-2-yl)amino]-5-morpholin-4-ylaniline
CID 178058840
N'-methyl-N'-[[3-(4-morpholin-4-ylphenyl)phenyl]methyl]ethane-1,2-diamine
CID 134141358
N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
CID 175956600

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one?
The IUPAC name of (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one (CID 164613965) is (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one.
What is the SMILES notation for (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one?
The canonical SMILES for (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one is NC[C@@H]1OC(=O)N2Cc3cc(N4CCOCC4)ccc3O[C@@H]12.
What is the InChIKey of (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one?
The InChIKey is NLTASZKROQXZRD-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19N3O4/c16-8-13-14-18(15(19)22-13)9-10-7-11(1-2-12(10)21-14)17-3-5-20-6-4-17/h1-2,7,13-14H,3-6,8-9,16H2/t13-,14-/m0/s1.
What are the key properties of (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one?
(3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one has a molecular weight of 305.33 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-(aminomethyl)-7-morpholin-4-yl-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-1-one is sourced from PubChem (CID 164613965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).