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

C21H20N2O5 — CID 22525087

IUPAC(1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccco3)[C@@H]4C2=O)c1
InChIInChI=1S/C21H20N2O5/c1-26-14-5-2-4-13(10-14)23-12-21-8-7-16(28-21)17(18(21)20(23)25)19(24)22-11-15-6-3-9-27-15/h2-10,16-18H,11-12H2,1H3,(H,22,24)/t16-,17-,18+,21+/m0/s1
InChIKeyLAUFMFPPABUCKH-LXGFNABISA-N
MW380.40 g/mol
LogP1.89
Rot. Bonds5

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

(1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 22525087) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID22525087
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1cccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccco3)[C@@H]4C2=O)c1
InChIInChI=1S/C21H20N2O5/c1-26-14-5-2-4-13(10-14)23-12-21-8-7-16(28-21)17(18(21)20(23)25)19(24)22-11-15-6-3-9-27-15/h2-10,16-18H,11-12H2,1H3,(H,22,24)/t16-,17-,18+,21+/m0/s1
InChIKeyLAUFMFPPABUCKH-LXGFNABISA-N
XLogP1.89
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-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,5R,6R,7R)-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124577535
(1S)-3-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521257
(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527466
N-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924777
(1S,5R,6S,7S)-3-(3-methoxyphenyl)-N-[(2R)-6-methylheptan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 18557423
(1R,7R)-3-(3-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176525352
(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,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98207606
(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527446
(1R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527436
(1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504454
ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 124577560

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 22525087) is (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1cccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccco3)[C@@H]4C2=O)c1.
What is the InChIKey of (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is LAUFMFPPABUCKH-LXGFNABISA-N. The full InChI is InChI=1S/C21H20N2O5/c1-26-14-5-2-4-13(10-14)23-12-21-8-7-16(28-21)17(18(21)20(23)25)19(24)22-11-15-6-3-9-27-15/h2-10,16-18H,11-12H2,1H3,(H,22,24)/t16-,17-,18+,21+/m0/s1.
What are the key properties of (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 22525087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).