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

C25H26N2O3 — CID 124867371

IUPAC(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C25H26N2O3/c1-17(12-13-18-8-4-2-5-9-18)26-23(28)21-20-14-15-25(30-20)16-27(24(29)22(21)25)19-10-6-3-7-11-19/h2-11,14-15,17,20-22H,12-13,16H2,1H3,(H,26,28)/t17-,20-,21-,22+,25+/m1/s1
InChIKeyDOQJCMSPVWOHSQ-PLNGWDEDSA-N
MW402.49 g/mol
LogP3.11
Rot. Bonds6

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

(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 124867371) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID124867371
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C25H26N2O3/c1-17(12-13-18-8-4-2-5-9-18)26-23(28)21-20-14-15-25(30-20)16-27(24(29)22(21)25)19-10-6-3-7-11-19/h2-11,14-15,17,20-22H,12-13,16H2,1H3,(H,26,28)/t17-,20-,21-,22+,25+/m1/s1
InChIKeyDOQJCMSPVWOHSQ-PLNGWDEDSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885307
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51446368
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124836224
(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)-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
(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,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139677
(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527435
(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
(1S)-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521280
(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41008462
(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504200

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 124867371) is (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-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)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is C[C@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C(=O)N(c3ccccc3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is DOQJCMSPVWOHSQ-PLNGWDEDSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17(12-13-18-8-4-2-5-9-18)26-23(28)21-20-14-15-25(30-20)16-27(24(29)22(21)25)19-10-6-3-7-11-19/h2-11,14-15,17,20-22H,12-13,16H2,1H3,(H,26,28)/t17-,20-,21-,22+,25+/m1/s1.
What are the key properties of (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 124867371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).