(3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide

C19H15N5O5 — CID 71681546

IUPAC(3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide
SMILESCc1nc(-c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](C(N)=O)OC(=O)N43)cn2)no1
InChIInChI=1S/C19H15N5O5/c1-9-22-18(23-29-9)12-4-2-11(7-21-12)10-3-5-13-15(6-10)27-8-14-16(17(20)25)28-19(26)24(13)14/h2-7,14,16H,8H2,1H3,(H2,20,25)/t14-,16+/m0/s1
InChIKeyKMEPKNTXOLQVHH-GOEBONIOSA-N
MW393.36 g/mol
LogP1.68
Rot. Bonds3

About (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide

(3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide (PubChem CID 71681546) has the molecular formula C19H15N5O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide.

Molecular Properties

Compound Name(3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide
PubChem CID71681546
Molecular FormulaC19H15N5O5
Molecular Weight393.36 g/mol
Exact Mass393.11
IUPAC Name(3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide
SMILESCc1nc(-c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](C(N)=O)OC(=O)N43)cn2)no1
InChIInChI=1S/C19H15N5O5/c1-9-22-18(23-29-9)12-4-2-11(7-21-12)10-3-5-13-15(6-10)27-8-14-16(17(20)25)28-19(26)24(13)14/h2-7,14,16H,8H2,1H3,(H2,20,25)/t14-,16+/m0/s1
InChIKeyKMEPKNTXOLQVHH-GOEBONIOSA-N
XLogP1.68
TPSA133.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide with MolForge

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Related Compounds

N-[[(3S)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096
[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 67987084
N-[[3-[2-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71064248
(3R)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indole-3-carboxamide
CID 25065057
4-[[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid
CID 76900994
methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
CID 56648020
(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601236
[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy-hydroxy-oxophosphanium
CID 118535597
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601239
[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
CID 71601821
(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 163986939
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-oxomorpholin-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601380

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide?
The IUPAC name of (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide (CID 71681546) is (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide.
What is the SMILES notation for (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide?
The canonical SMILES for (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide is Cc1nc(-c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](C(N)=O)OC(=O)N43)cn2)no1.
What is the InChIKey of (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide?
The InChIKey is KMEPKNTXOLQVHH-GOEBONIOSA-N. The full InChI is InChI=1S/C19H15N5O5/c1-9-22-18(23-29-9)12-4-2-11(7-21-12)10-3-5-13-15(6-10)27-8-14-16(17(20)25)28-19(26)24(13)14/h2-7,14,16H,8H2,1H3,(H2,20,25)/t14-,16+/m0/s1.
What are the key properties of (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide?
(3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide has a molecular weight of 393.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide is sourced from PubChem (CID 71681546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).