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

C19H22N2O4 — CID 98861271

IUPAC(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NC(C)C)[C@H]4C2=O)cc1
InChIInChI=1S/C19H22N2O4/c1-11(2)20-17(22)15-14-8-9-19(25-14)10-21(18(23)16(15)19)12-4-6-13(24-3)7-5-12/h4-9,11,14-16H,10H2,1-3H3,(H,20,22)/t14-,15-,16+,19+/m1/s1
InChIKeyFPOROVPGJATQNN-JEWRLFTDSA-N
MW342.40 g/mol
LogP1.51
Rot. Bonds4

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

(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98861271) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID98861271
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NC(C)C)[C@H]4C2=O)cc1
InChIInChI=1S/C19H22N2O4/c1-11(2)20-17(22)15-14-8-9-19(25-14)10-21(18(23)16(15)19)12-4-6-13(24-3)7-5-12/h4-9,11,14-16H,10H2,1-3H3,(H,20,22)/t14-,15-,16+,19+/m1/s1
InChIKeyFPOROVPGJATQNN-JEWRLFTDSA-N
XLogP1.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
(1S,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551991
(1S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210971
propan-2-yl (1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808652
propan-2-yl (1S,5R,6R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310370
propan-2-yl (1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 754366
propan-2-yl (1S,5S,6S,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953902
(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 96565072
(1S,5R,7R)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639447
(1S,5S,6R,7S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861434

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98861271) is (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NC(C)C)[C@H]4C2=O)cc1.
What is the InChIKey of (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is FPOROVPGJATQNN-JEWRLFTDSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11(2)20-17(22)15-14-8-9-19(25-14)10-21(18(23)16(15)19)12-4-6-13(24-3)7-5-12/h4-9,11,14-16H,10H2,1-3H3,(H,20,22)/t14-,15-,16+,19+/m1/s1.
What are the key properties of (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98861271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).