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

C27H29FN4O4 — CID 100911429

IUPAC(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1N(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]12O3
InChIInChI=1S/C27H29FN4O4/c1-25(2,3)31-23(34)21-27-12-11-26(4,36-27)19(22(33)30-18-10-6-5-9-17(18)28)20(27)24(35)32(21)15-16-8-7-13-29-14-16/h5-14,19-21H,15H2,1-4H3,(H,30,33)(H,31,34)/t19-,20+,21-,26+,27-/m0/s1
InChIKeyCHVLMVOAOQLBBG-QCFCARSOSA-N
MW492.55 g/mol
LogP2.81
Rot. Bonds5

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

(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100911429) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID100911429
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1N(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]12O3
InChIInChI=1S/C27H29FN4O4/c1-25(2,3)31-23(34)21-27-12-11-26(4,36-27)19(22(33)30-18-10-6-5-9-17(18)28)20(27)24(35)32(21)15-16-8-7-13-29-14-16/h5-14,19-21H,15H2,1-4H3,(H,30,33)(H,31,34)/t19-,20+,21-,26+,27-/m0/s1
InChIKeyCHVLMVOAOQLBBG-QCFCARSOSA-N
XLogP2.81
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220129
(1S,2R,5S,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765340
(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668418
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-3-(2-methylbutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100911523
(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828776
(1R,2S,5S,6R,7S)-2-N-tert-butyl-3-[(2-fluorophenyl)methyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668437
(1R,2S,5R,6R,7S)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668459
(1R,2S,5R,6R,7R)-2-N-tert-butyl-3-[(4-chlorophenyl)methyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766223
(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
3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220185
6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220117

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100911429) is (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)(C)NC(=O)[C@@H]1N(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]12O3.
What is the InChIKey of (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is CHVLMVOAOQLBBG-QCFCARSOSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-25(2,3)31-23(34)21-27-12-11-26(4,36-27)19(22(33)30-18-10-6-5-9-17(18)28)20(27)24(35)32(21)15-16-8-7-13-29-14-16/h5-14,19-21H,15H2,1-4H3,(H,30,33)(H,31,34)/t19-,20+,21-,26+,27-/m0/s1.
What are the key properties of (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R)-2-N-tert-butyl-6-N-(2-fluorophenyl)-7-methyl-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100911429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).