benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate

C21H28N2O4 — CID 170611698

IUPACbenzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
SMILESCC(C)[C@H]1CO[C@]23CCN(C(=O)OCc4ccccc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C21H28N2O4/c1-15(2)18-14-27-21-10-11-22(12-17(21)8-9-19(24)23(18)21)20(25)26-13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeySXDASTIPMWCDRP-DBXWQHBBSA-N
MW372.47 g/mol
LogP3.02
Rot. Bonds3

About benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate

benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate (PubChem CID 170611698) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
PubChem CID170611698
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namebenzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
SMILESCC(C)[C@H]1CO[C@]23CCN(C(=O)OCc4ccccc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C21H28N2O4/c1-15(2)18-14-27-21-10-11-22(12-17(21)8-9-19(24)23(18)21)20(25)26-13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeySXDASTIPMWCDRP-DBXWQHBBSA-N
XLogP3.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate with MolForge

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Related Compounds

(3S,7aR,11aR)-9-benzyl-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168275580
(3S,7aR,11aR)-9-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168296252
(3S,7aR,11aR)-3-isopropyl-9-(p-tolylmethyl)-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168287679
(3S,7aR,11aR)-9-benzyl-3-butan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168296880
(3S,7aR,11aR)-9-benzyl-3-ethyl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168271159
(3S,7aR,11aR)-9-benzyl-3-tert-butyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168277669
(3S,7aR,11aR)-9-benzyl-3-methyl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168296522
(3S,7aR,11aR)-3-isopropyl-9-(2-phenylacetyl)-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 170611637
[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-3-isopropyl-5-oxo-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
CID 170611669
2-[4-(trifluoromethyl)phenyl]ethyl (3S,7aR,11aR)-3-isopropyl-5-oxo-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
CID 172054388
(3S,7aR,11aR)-3-isopropyl-9-(2-phenylethyl)-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 172054557
3-[4-(trifluoromethyl)phenyl]propyl (3S,7aR,11aR)-3-isopropyl-5-oxo-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
CID 172054627

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
The IUPAC name of benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate (CID 170611698) is benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate.
What is the SMILES notation for benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
The canonical SMILES for benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate is CC(C)[C@H]1CO[C@]23CCN(C(=O)OCc4ccccc4)C[C@H]2CCC(=O)N13.
What is the InChIKey of benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
The InChIKey is SXDASTIPMWCDRP-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15(2)18-14-27-21-10-11-22(12-17(21)8-9-19(24)23(18)21)20(25)26-13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1.
What are the key properties of benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate is sourced from PubChem (CID 170611698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).