(1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C20H27N3O4 — CID 51457756

IUPAC(1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCC[C@@H](C)NC(=O)[C@@H]1[C@H]2C(=O)N(c3cc(C)on3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C20H27N3O4/c1-4-5-6-7-12(2)21-18(24)16-14-8-9-20(26-14)11-23(19(25)17(16)20)15-10-13(3)27-22-15/h8-10,12,14,16-17H,4-7,11H2,1-3H3,(H,21,24)/t12-,14-,16+,17+,20-/m1/s1
InChIKeyGHSWGMQDPLXLKZ-KUBCDEKXSA-N
MW373.45 g/mol
LogP2.35
Rot. Bonds7

About (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 51457756) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID51457756
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCC[C@@H](C)NC(=O)[C@@H]1[C@H]2C(=O)N(c3cc(C)on3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C20H27N3O4/c1-4-5-6-7-12(2)21-18(24)16-14-8-9-20(26-14)11-23(19(25)17(16)20)15-10-13(3)27-22-15/h8-10,12,14,16-17H,4-7,11H2,1-3H3,(H,21,24)/t12-,14-,16+,17+,20-/m1/s1
InChIKeyGHSWGMQDPLXLKZ-KUBCDEKXSA-N
XLogP2.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

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Related Compounds

(1R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542534
(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41062178
3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 655390
(1R,7R)-N-cyclopentyl-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542535
(1S,5R,6R,7R)-N-benzyl-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98715307
(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40961383
(1S,5R,6R,7R)-N-(furan-2-ylmethyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98714183
(1R,5S,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 97038082
(1R,5S,6R,7R)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98198910
(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 56951767
(1R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-N-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542539
3-(5-methyl-1,2-oxazol-3-yl)-N-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924798

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 51457756) is (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCCCC[C@@H](C)NC(=O)[C@@H]1[C@H]2C(=O)N(c3cc(C)on3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is GHSWGMQDPLXLKZ-KUBCDEKXSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-5-6-7-12(2)21-18(24)16-14-8-9-20(26-14)11-23(19(25)17(16)20)15-10-13(3)27-22-15/h8-10,12,14,16-17H,4-7,11H2,1-3H3,(H,21,24)/t12-,14-,16+,17+,20-/m1/s1.
What are the key properties of (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-N-[(2R)-heptan-2-yl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 51457756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).