(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C24H28FN3O4 — CID 124765872

IUPAC(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C24H28FN3O4/c1-5-12-28-19(21(30)27-23(2,3)4)24-11-10-16(32-24)17(18(24)22(28)31)20(29)26-13-14-6-8-15(25)9-7-14/h5-11,16-19H,1,12-13H2,2-4H3,(H,26,29)(H,27,30)/t16-,17+,18+,19+,24+/m1/s1
InChIKeyNQJBWKLNWSXJTP-WLNKUXMVSA-N
MW441.50 g/mol
LogP1.69
Rot. Bonds6

About (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124765872) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124765872
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C24H28FN3O4/c1-5-12-28-19(21(30)27-23(2,3)4)24-11-10-16(32-24)17(18(24)22(28)31)20(29)26-13-14-6-8-15(25)9-7-14/h5-11,16-19H,1,12-13H2,2-4H3,(H,26,29)(H,27,30)/t16-,17+,18+,19+,24+/m1/s1
InChIKeyNQJBWKLNWSXJTP-WLNKUXMVSA-N
XLogP1.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 11902787
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668401
(1S,2R,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765785
2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220074
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765247
(1R,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110998
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686805
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765824
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765827
(1S,2R,5R,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765825
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110806
2-N-cyclohexyl-6-N-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228453

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124765872) is (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NQJBWKLNWSXJTP-WLNKUXMVSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-5-12-28-19(21(30)27-23(2,3)4)24-11-10-16(32-24)17(18(24)22(28)31)20(29)26-13-14-6-8-15(25)9-7-14/h5-11,16-19H,1,12-13H2,2-4H3,(H,26,29)(H,27,30)/t16-,17+,18+,19+,24+/m1/s1.
What are the key properties of (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 441.50 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-[(4-fluorophenyl)methyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124765872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).