(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide

C17H23N5O3 — CID 124961535

IUPAC(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(C)nc3onc(C)c23)C1
InChIInChI=1S/C17H23N5O3/c1-10-7-13(14-11(2)20-25-16(14)19-10)17(24)22-6-5-21(4)8-12(9-22)15(23)18-3/h7,12H,5-6,8-9H2,1-4H3,(H,18,23)/t12-/m1/s1
InChIKeyHCHOTHYYXUSMCS-GFCCVEGCSA-N
MW345.40 g/mol
LogP0.59
Rot. Bonds2

About (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide

(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide (PubChem CID 124961535) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
PubChem CID124961535
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(C)nc3onc(C)c23)C1
InChIInChI=1S/C17H23N5O3/c1-10-7-13(14-11(2)20-25-16(14)19-10)17(24)22-6-5-21(4)8-12(9-22)15(23)18-3/h7,12H,5-6,8-9H2,1-4H3,(H,18,23)/t12-/m1/s1
InChIKeyHCHOTHYYXUSMCS-GFCCVEGCSA-N
XLogP0.59
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 51853281
[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209
1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027
ethyl 4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 36860748
N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide
CID 110126922
[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 19590825
(3aR,7aS)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138378781
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 35270139
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(2-phenylmorpholin-4-yl)methanone
CID 52996803
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(2-pyridin-4-ylmorpholin-4-yl)methanone
CID 110102615
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124973919
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124973918

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide (CID 124961535) is (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(C)nc3onc(C)c23)C1.
What is the InChIKey of (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
The InChIKey is HCHOTHYYXUSMCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-10-7-13(14-11(2)20-25-16(14)19-10)17(24)22-6-5-21(4)8-12(9-22)15(23)18-3/h7,12H,5-6,8-9H2,1-4H3,(H,18,23)/t12-/m1/s1.
What are the key properties of (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide?
(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124961535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).